REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rj6_1_B DATA FIRST_RESID 5 DATA SEQUENCE WTYEGPHGQD HWPTSYPEcG GDAQSPINIQ TDSVIFDPDL PAVQPGYDQT DATA SEQUENCE EPLDLHNNGH TVQLSLPPXX XTLHLGGXXL PRKYTAAQLH LHWGQRGLEG DATA SEQUENCE SEHHINSEAT AAELHVVHYD SQSYSSLSEA AQKPQGLAVL GILIEVETEN DATA SEQUENCE PAYDHILSRL HEIRYKDQKT SVPPFSVREL FPQQLQFFRY NGSLTTPPcY DATA SEQUENCE QSVLWTVFNR RAQISMGQLE KLQTLSSTEE XDPSEPLVQN YRVPQPLNQR DATA SEQUENCE TIFASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.659 176.519 0.233 0.000 1.175 5 W CA 0.000 57.471 57.345 0.210 0.000 1.226 5 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 6 T N 0.856 115.789 114.554 0.631 0.000 2.831 6 T HA 0.363 4.711 4.350 -0.004 0.000 0.287 6 T C -0.013 175.019 174.700 0.552 0.000 1.070 6 T CA -0.326 62.025 62.100 0.419 0.000 1.010 6 T CB 2.128 71.156 68.868 0.265 0.000 1.264 6 T HN 0.421 nan 8.240 nan 0.000 0.532 7 Y N 0.066 120.607 120.300 0.400 0.000 2.420 7 Y HA 0.227 4.775 4.550 -0.004 0.000 0.292 7 Y C 1.402 177.297 175.900 -0.009 0.000 1.119 7 Y CA 0.513 58.721 58.100 0.180 0.000 1.229 7 Y CB 0.556 39.029 38.460 0.021 0.000 1.026 7 Y HN 0.340 nan 8.280 nan 0.000 0.554 8 E N -1.528 118.782 120.200 0.182 0.000 2.445 8 E HA 0.542 4.889 4.350 -0.004 0.000 0.273 8 E C 0.224 176.887 176.600 0.105 0.000 0.961 8 E CA 0.167 56.622 56.400 0.091 0.000 0.807 8 E CB 1.767 31.493 29.700 0.044 0.000 1.362 8 E HN 0.150 nan 8.360 nan 0.000 0.453 9 G N 0.539 109.384 108.800 0.074 0.000 2.482 9 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.214 9 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.214 9 G C -2.058 172.860 174.900 0.030 0.000 1.271 9 G CA -0.182 44.947 45.100 0.048 0.000 0.944 9 G HN 0.450 nan 8.290 nan 0.000 0.568 10 P HA 0.065 nan 4.420 nan 0.000 0.217 10 P C 0.913 178.077 177.300 -0.226 0.000 1.150 10 P CA 1.508 64.508 63.100 -0.166 0.000 0.832 10 P CB -0.112 31.474 31.700 -0.191 0.000 0.787 11 H N -1.118 117.883 119.070 -0.114 0.000 2.524 11 H HA 0.338 4.892 4.556 -0.004 0.000 0.297 11 H C 1.056 176.550 175.328 0.276 0.000 1.115 11 H CA -0.917 55.165 56.048 0.057 0.000 1.027 11 H CB 0.103 29.966 29.762 0.170 0.000 1.591 11 H HN 0.091 nan 8.280 nan 0.000 0.543 12 G N 0.471 109.444 108.800 0.289 0.000 2.651 12 G HA2 -0.085 3.872 3.960 -0.004 0.000 0.260 12 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.260 12 G C 1.037 175.803 174.900 -0.225 0.000 1.216 12 G CA -0.528 44.666 45.100 0.157 0.000 0.913 12 G HN 0.550 nan 8.290 nan 0.000 0.535 13 Q N -0.889 118.398 119.800 -0.855 0.000 2.449 13 Q HA -0.139 4.198 4.340 -0.004 0.000 0.214 13 Q C 1.041 176.499 176.000 -0.903 0.000 0.986 13 Q CA 1.942 56.580 55.803 -1.943 0.000 0.893 13 Q CB -0.143 27.639 28.738 -1.594 0.000 0.940 13 Q HN 0.624 nan 8.270 nan 0.000 0.477 14 D N 0.507 120.662 120.400 -0.409 0.000 2.123 14 D HA -0.098 4.539 4.640 -0.004 0.000 0.200 14 D C 1.112 177.262 176.300 -0.250 0.000 0.976 14 D CA 1.279 55.102 54.000 -0.295 0.000 0.831 14 D CB 0.087 40.716 40.800 -0.285 0.000 0.974 14 D HN 0.502 nan 8.370 nan 0.000 0.469 15 H N -1.314 117.726 119.070 -0.049 0.000 2.544 15 H HA 0.032 4.587 4.556 -0.001 0.000 0.269 15 H C 1.065 176.496 175.328 0.172 0.000 0.970 15 H CA 0.137 56.224 56.048 0.064 0.000 1.219 15 H CB -0.140 29.684 29.762 0.103 0.000 1.421 15 H HN 0.158 nan 8.280 nan 0.000 0.555 16 W N 1.283 122.631 121.300 0.080 0.000 2.262 16 W HA -0.174 4.483 4.660 -0.005 0.000 0.331 16 W C -0.712 175.839 176.519 0.052 0.000 1.315 16 W CA 1.281 58.642 57.345 0.027 0.000 1.302 16 W CB -2.203 27.163 29.460 -0.155 0.000 1.128 16 W HN 0.305 nan 8.180 nan 0.000 0.482 17 P HA -0.153 nan 4.420 nan 0.000 0.220 17 P C 1.579 178.927 177.300 0.081 0.000 1.144 17 P CA 2.733 65.907 63.100 0.122 0.000 0.800 17 P CB -0.220 31.515 31.700 0.060 0.000 0.772 18 T N -0.904 113.702 114.554 0.087 0.000 2.668 18 T HA -0.101 4.247 4.350 -0.004 0.000 0.258 18 T C 1.959 176.631 174.700 -0.047 0.000 1.051 18 T CA 2.022 64.140 62.100 0.030 0.000 1.155 18 T CB -0.870 68.031 68.868 0.055 0.000 0.864 18 T HN 0.228 nan 8.240 nan 0.000 0.413 19 S N 0.374 116.011 115.700 -0.106 0.000 2.453 19 S HA -0.024 4.444 4.470 -0.004 0.000 0.231 19 S C 0.064 174.259 174.600 -0.675 0.000 1.005 19 S CA 0.490 58.447 58.200 -0.406 0.000 0.949 19 S CB -0.435 62.439 63.200 -0.542 0.000 0.774 19 S HN 0.566 nan 8.310 nan 0.000 0.510 20 Y N 1.006 121.249 120.300 -0.096 0.000 2.681 20 Y HA 0.459 5.005 4.550 -0.007 0.000 0.347 20 Y C -2.325 173.531 175.900 -0.073 0.000 1.029 20 Y CA -2.717 55.306 58.100 -0.128 0.000 1.279 20 Y CB 0.881 39.179 38.460 -0.271 0.000 1.096 20 Y HN -0.005 nan 8.280 nan 0.000 0.580 21 P HA -0.300 nan 4.420 nan 0.000 0.217 21 P C 1.600 178.936 177.300 0.060 0.000 1.158 21 P CA 1.966 65.093 63.100 0.045 0.000 0.887 21 P CB 0.498 32.215 31.700 0.028 0.000 0.792 22 E N -0.955 119.288 120.200 0.072 0.000 2.187 22 E HA -0.242 4.106 4.350 -0.004 0.000 0.199 22 E C 1.423 178.052 176.600 0.048 0.000 1.004 22 E CA 1.557 58.002 56.400 0.074 0.000 0.813 22 E CB -1.052 28.713 29.700 0.108 0.000 0.736 22 E HN 0.193 nan 8.360 nan 0.000 0.468 23 c N -0.392 118.229 118.600 0.036 0.000 2.430 23 c HA 0.044 4.612 4.570 -0.004 0.000 0.288 23 c C 2.116 176.242 174.090 0.060 0.000 1.448 23 c CA 0.826 57.184 56.329 0.048 0.000 1.784 23 c CB -1.244 41.327 42.510 0.102 0.000 1.776 23 c HN 0.585 nan 8.230 nan 0.000 0.547 24 G N -0.122 108.708 108.800 0.050 0.000 3.434 24 G HA2 0.429 4.387 3.960 -0.004 0.000 0.258 24 G HA3 0.429 4.387 3.960 -0.004 0.000 0.258 24 G C 0.798 175.716 174.900 0.030 0.000 1.128 24 G CA 0.498 45.617 45.100 0.032 0.000 0.792 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.707 109.532 108.800 0.042 0.000 2.750 25 G HA2 0.228 4.186 3.960 -0.004 0.000 0.250 25 G HA3 0.228 4.186 3.960 -0.004 0.000 0.250 25 G C 0.792 175.716 174.900 0.039 0.000 1.230 25 G CA 0.316 45.444 45.100 0.047 0.000 0.883 25 G HN 0.266 nan 8.290 nan 0.000 0.573 26 D N -1.290 119.136 120.400 0.044 0.000 2.340 26 D HA 0.179 4.816 4.640 -0.004 0.000 0.220 26 D C 0.993 177.324 176.300 0.051 0.000 1.039 26 D CA 0.645 54.668 54.000 0.038 0.000 0.866 26 D CB 0.357 41.178 40.800 0.036 0.000 0.913 26 D HN 0.410 nan 8.370 nan 0.000 0.523 27 A N 0.950 123.814 122.820 0.072 0.000 3.365 27 A HA 0.182 4.499 4.320 -0.004 0.000 0.258 27 A C 0.113 177.773 177.584 0.128 0.000 0.964 27 A CA -0.661 51.440 52.037 0.106 0.000 0.988 27 A CB 0.487 19.564 19.000 0.128 0.000 1.193 27 A HN -0.088 nan 8.150 nan 0.000 0.508 28 Q N 0.254 120.107 119.800 0.088 0.000 2.318 28 Q HA 0.642 4.980 4.340 -0.004 0.000 0.222 28 Q C -0.135 175.917 176.000 0.086 0.000 1.003 28 Q CA 0.158 56.013 55.803 0.086 0.000 0.936 28 Q CB 1.273 30.035 28.738 0.040 0.000 1.204 28 Q HN 0.499 nan 8.270 nan 0.000 0.524 29 S N 0.772 116.511 115.700 0.065 0.000 2.627 29 S HA 0.622 5.090 4.470 -0.004 0.000 0.283 29 S C -2.455 172.068 174.600 -0.128 0.000 1.127 29 S CA -1.087 57.083 58.200 -0.050 0.000 0.863 29 S CB 2.259 65.436 63.200 -0.038 0.000 1.121 29 S HN 0.432 nan 8.310 nan 0.000 0.479 30 P HA 0.549 nan 4.420 nan 0.000 0.289 30 P C -0.837 176.195 177.300 -0.447 0.000 1.299 30 P CA -0.531 62.143 63.100 -0.709 0.000 0.766 30 P CB 0.366 31.454 31.700 -1.020 0.000 1.226 31 I N -4.583 115.725 120.570 -0.436 0.000 3.191 31 I HA 0.571 4.739 4.170 -0.004 0.000 0.313 31 I C -0.873 175.068 176.117 -0.294 0.000 1.193 31 I CA -1.344 59.756 61.300 -0.333 0.000 0.968 31 I CB 2.049 39.820 38.000 -0.380 0.000 1.262 31 I HN 0.025 nan 8.210 nan 0.000 0.456 32 N N 3.038 121.575 118.700 -0.272 0.000 2.437 32 N HA 0.421 5.158 4.740 -0.004 0.000 0.243 32 N C -1.035 174.358 175.510 -0.195 0.000 1.041 32 N CA -0.389 52.551 53.050 -0.183 0.000 0.940 32 N CB 0.429 38.838 38.487 -0.131 0.000 1.133 32 N HN 0.643 nan 8.380 nan 0.000 0.506 33 I N 2.538 122.979 120.570 -0.215 0.000 2.406 33 I HA 0.037 4.204 4.170 -0.004 0.000 0.293 33 I C 0.406 176.349 176.117 -0.289 0.000 1.101 33 I CA -0.273 60.818 61.300 -0.349 0.000 1.334 33 I CB 0.362 38.011 38.000 -0.584 0.000 1.421 33 I HN 0.391 nan 8.210 nan 0.000 0.513 34 Q N 4.120 123.781 119.800 -0.232 0.000 2.361 34 Q HA 0.095 4.432 4.340 -0.004 0.000 0.250 34 Q C 1.322 177.222 176.000 -0.166 0.000 1.023 34 Q CA -0.153 55.553 55.803 -0.161 0.000 0.915 34 Q CB 0.956 29.620 28.738 -0.123 0.000 1.238 34 Q HN 0.752 nan 8.270 nan 0.000 0.451 35 T N -0.595 113.876 114.554 -0.138 0.000 2.946 35 T HA -0.184 4.163 4.350 -0.004 0.000 0.271 35 T C 1.144 175.804 174.700 -0.067 0.000 1.104 35 T CA 1.378 63.429 62.100 -0.081 0.000 1.114 35 T CB 0.084 68.952 68.868 0.001 0.000 0.867 35 T HN 0.601 nan 8.240 nan 0.000 0.513 36 D N 0.959 121.317 120.400 -0.070 0.000 2.277 36 D HA -0.017 4.620 4.640 -0.004 0.000 0.208 36 D C 1.526 177.785 176.300 -0.068 0.000 0.962 36 D CA 0.668 54.632 54.000 -0.061 0.000 0.865 36 D CB 0.102 40.871 40.800 -0.052 0.000 0.939 36 D HN 0.451 nan 8.370 nan 0.000 0.510 37 S N -0.177 115.471 115.700 -0.086 0.000 2.548 37 S HA 0.075 4.543 4.470 -0.004 0.000 0.215 37 S C 0.785 175.321 174.600 -0.108 0.000 0.976 37 S CA -0.299 57.844 58.200 -0.095 0.000 0.908 37 S CB 0.949 64.083 63.200 -0.111 0.000 0.781 37 S HN 0.032 nan 8.310 nan 0.000 0.519 38 V N 3.299 123.158 119.914 -0.093 0.000 2.529 38 V HA 0.133 4.250 4.120 -0.004 0.000 0.292 38 V C 0.090 176.157 176.094 -0.045 0.000 1.028 38 V CA 0.201 62.461 62.300 -0.066 0.000 1.074 38 V CB 0.127 31.961 31.823 0.018 0.000 0.958 38 V HN 0.356 nan 8.190 nan 0.000 0.481 39 I N 5.857 126.381 120.570 -0.078 0.000 2.304 39 I HA 0.253 4.421 4.170 -0.004 0.000 0.291 39 I C -0.012 176.207 176.117 0.171 0.000 1.018 39 I CA -0.388 60.910 61.300 -0.003 0.000 1.260 39 I CB 0.862 38.787 38.000 -0.124 0.000 1.390 39 I HN 0.527 nan 8.210 nan 0.000 0.475 40 F N 6.980 126.938 119.950 0.013 0.000 2.538 40 F HA 0.122 4.646 4.527 -0.004 0.000 0.371 40 F C 0.154 176.011 175.800 0.094 0.000 1.087 40 F CA -0.213 57.797 58.000 0.017 0.000 1.250 40 F CB 0.352 39.332 39.000 -0.032 0.000 1.110 40 F HN 0.399 nan 8.300 nan 0.000 0.570 41 D N 8.623 128.703 120.400 -0.533 0.000 2.375 41 D HA 0.310 4.947 4.640 -0.004 0.000 0.259 41 D C -1.930 173.899 176.300 -0.786 0.000 1.235 41 D CA -2.222 51.457 54.000 -0.535 0.000 0.924 41 D CB 1.250 41.934 40.800 -0.194 0.000 1.143 41 D HN 0.265 nan 8.370 nan 0.000 0.529 42 P HA -0.091 nan 4.420 nan 0.000 0.226 42 P C 0.176 177.323 177.300 -0.255 0.000 1.146 42 P CA 0.753 63.484 63.100 -0.614 0.000 0.773 42 P CB 0.582 32.050 31.700 -0.386 0.000 0.772 43 D N -0.660 119.595 120.400 -0.241 0.000 2.360 43 D HA 0.094 4.731 4.640 -0.004 0.000 0.210 43 D C 0.953 177.196 176.300 -0.094 0.000 1.047 43 D CA -0.047 53.873 54.000 -0.133 0.000 0.854 43 D CB 0.162 40.889 40.800 -0.122 0.000 0.936 43 D HN 0.255 nan 8.370 nan 0.000 0.514 44 L N 4.312 125.468 121.223 -0.112 0.000 2.638 44 L HA 0.066 4.404 4.340 -0.004 0.000 0.273 44 L C -1.772 175.145 176.870 0.079 0.000 1.147 44 L CA -0.953 53.880 54.840 -0.012 0.000 0.941 44 L CB 0.081 42.134 42.059 -0.010 0.000 1.251 44 L HN -0.185 nan 8.230 nan 0.000 0.479 45 P HA 0.073 nan 4.420 nan 0.000 0.269 45 P C -0.502 176.907 177.300 0.181 0.000 1.209 45 P CA -0.499 62.660 63.100 0.097 0.000 0.776 45 P CB 0.909 32.640 31.700 0.050 0.000 0.876 46 A N 3.380 126.299 122.820 0.164 0.000 2.540 46 A HA 0.156 4.473 4.320 -0.004 0.000 0.239 46 A C 0.464 178.104 177.584 0.094 0.000 1.061 46 A CA -0.281 51.880 52.037 0.208 0.000 0.758 46 A CB -0.325 18.761 19.000 0.143 0.000 0.991 46 A HN 0.422 nan 8.150 nan 0.000 0.502 47 V N 4.342 124.267 119.914 0.018 0.000 2.572 47 V HA 0.249 4.367 4.120 -0.004 0.000 0.291 47 V C 0.459 176.532 176.094 -0.034 0.000 1.039 47 V CA 0.355 62.576 62.300 -0.133 0.000 1.055 47 V CB 0.599 32.221 31.823 -0.336 0.000 0.969 47 V HN 0.965 nan 8.190 nan 0.000 0.482 48 Q N 4.918 124.685 119.800 -0.054 0.000 2.295 48 Q HA 0.500 4.838 4.340 -0.004 0.000 0.259 48 Q C -3.069 172.871 176.000 -0.099 0.000 0.966 48 Q CA -1.827 53.945 55.803 -0.050 0.000 0.763 48 Q CB 2.421 31.153 28.738 -0.010 0.000 1.283 48 Q HN 0.367 nan 8.270 nan 0.000 0.445 49 P HA 0.082 nan 4.420 nan 0.000 0.337 49 P C 0.542 177.718 177.300 -0.205 0.000 1.340 49 P CA -0.205 62.530 63.100 -0.609 0.000 0.764 49 P CB 0.074 30.989 31.700 -1.308 0.000 1.718 50 G N -0.550 108.331 108.800 0.136 0.000 2.023 50 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.273 50 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.273 50 G C -0.220 174.771 174.900 0.151 0.000 0.590 50 G CA 0.603 45.757 45.100 0.090 0.000 1.292 50 G HN 0.360 nan 8.290 nan 0.000 0.445 51 Y N -0.118 120.120 120.300 -0.103 0.000 2.470 51 Y HA 0.117 4.664 4.550 -0.004 0.000 0.284 51 Y C 1.570 177.341 175.900 -0.215 0.000 1.188 51 Y CA -0.227 57.782 58.100 -0.152 0.000 1.269 51 Y CB 0.572 38.947 38.460 -0.142 0.000 1.094 51 Y HN 0.580 nan 8.280 nan 0.000 0.518 52 D N -2.385 117.993 120.400 -0.035 0.000 2.433 52 D HA 0.063 4.701 4.640 -0.004 0.000 0.211 52 D C 0.148 176.389 176.300 -0.099 0.000 1.114 52 D CA 0.187 54.132 54.000 -0.091 0.000 0.837 52 D CB 0.241 41.007 40.800 -0.058 0.000 0.984 52 D HN 0.069 nan 8.370 nan 0.000 0.505 53 Q N 0.053 119.793 119.800 -0.100 0.000 2.312 53 Q HA 0.385 4.723 4.340 -0.004 0.000 0.263 53 Q C 0.187 176.097 176.000 -0.149 0.000 0.995 53 Q CA -0.272 55.469 55.803 -0.103 0.000 0.853 53 Q CB 2.409 31.100 28.738 -0.078 0.000 1.300 53 Q HN -0.119 nan 8.270 nan 0.000 0.448 54 T N 0.482 115.014 114.554 -0.037 0.000 3.042 54 T HA 0.052 4.400 4.350 -0.004 0.000 0.245 54 T C 0.021 174.712 174.700 -0.015 0.000 1.029 54 T CA 0.324 62.412 62.100 -0.021 0.000 1.120 54 T CB 0.330 69.189 68.868 -0.015 0.000 0.917 54 T HN 0.418 nan 8.240 nan 0.000 0.467 55 E N 2.481 122.669 120.200 -0.020 0.000 2.413 55 E HA 0.129 4.476 4.350 -0.004 0.000 0.263 55 E C -2.501 174.092 176.600 -0.011 0.000 1.015 55 E CA -1.500 54.892 56.400 -0.014 0.000 0.916 55 E CB 0.288 29.978 29.700 -0.016 0.000 0.947 55 E HN 0.195 nan 8.360 nan 0.000 0.440 56 P HA -0.053 nan 4.420 nan 0.000 0.266 56 P C -0.709 176.597 177.300 0.009 0.000 1.193 56 P CA 0.485 63.595 63.100 0.017 0.000 0.770 56 P CB 0.421 32.133 31.700 0.019 0.000 0.836 57 L N 2.330 123.568 121.223 0.025 0.000 2.343 57 L HA 0.360 4.697 4.340 -0.004 0.000 0.275 57 L C 0.313 177.205 176.870 0.037 0.000 1.056 57 L CA -0.777 54.072 54.840 0.016 0.000 0.804 57 L CB 0.725 42.789 42.059 0.009 0.000 1.203 57 L HN 0.202 nan 8.230 nan 0.000 0.440 58 D N 2.667 123.082 120.400 0.025 0.000 2.316 58 D HA 0.341 4.978 4.640 -0.004 0.000 0.245 58 D C -0.629 175.711 176.300 0.067 0.000 1.171 58 D CA -0.078 53.937 54.000 0.025 0.000 0.856 58 D CB 1.504 42.297 40.800 -0.011 0.000 1.090 58 D HN 0.060 nan 8.370 nan 0.000 0.476 59 L N 3.896 125.169 121.223 0.083 0.000 2.276 59 L HA 0.313 4.651 4.340 -0.004 0.000 0.286 59 L C -0.745 176.231 176.870 0.177 0.000 1.024 59 L CA -0.284 54.635 54.840 0.130 0.000 0.826 59 L CB 0.692 42.822 42.059 0.118 0.000 1.211 59 L HN 0.436 nan 8.230 nan 0.000 0.422 60 H N 3.407 122.526 119.070 0.082 0.000 2.710 60 H HA 0.467 5.020 4.556 -0.004 0.000 0.361 60 H C -0.924 174.454 175.328 0.084 0.000 1.175 60 H CA -1.101 54.992 56.048 0.074 0.000 1.206 60 H CB 1.762 31.565 29.762 0.068 0.000 1.750 60 H HN 0.545 nan 8.280 nan 0.000 0.553 61 N N 1.614 120.310 118.700 -0.006 0.000 2.531 61 N HA 0.082 4.820 4.740 -0.004 0.000 0.268 61 N C -0.549 174.801 175.510 -0.266 0.000 1.023 61 N CA -0.169 52.845 53.050 -0.060 0.000 0.896 61 N CB 0.824 39.321 38.487 0.016 0.000 1.233 61 N HN 0.736 nan 8.380 nan 0.000 0.512 62 N N 2.002 120.588 118.700 -0.190 0.000 2.022 62 N HA -0.032 4.705 4.740 -0.004 0.000 0.194 62 N C 0.893 176.253 175.510 -0.251 0.000 1.057 62 N CA 1.416 54.335 53.050 -0.219 0.000 0.849 62 N CB 0.118 38.559 38.487 -0.076 0.000 1.044 62 N HN 0.701 nan 8.380 nan 0.000 0.424 63 G N -1.501 107.170 108.800 -0.216 0.000 2.935 63 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.213 63 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.213 63 G C 0.385 175.111 174.900 -0.291 0.000 0.984 63 G CA -0.289 44.644 45.100 -0.279 0.000 0.790 63 G HN 0.392 nan 8.290 nan 0.000 0.538 64 H N -0.582 118.451 119.070 -0.062 0.000 2.855 64 H HA 0.506 5.061 4.556 -0.002 0.000 0.259 64 H C 1.034 176.388 175.328 0.044 0.000 0.972 64 H CA 1.106 57.165 56.048 0.020 0.000 1.213 64 H CB 1.549 31.302 29.762 -0.015 0.000 1.451 64 H HN 0.360 nan 8.280 nan 0.000 0.484 65 T N -0.717 113.924 114.554 0.146 0.000 2.654 65 T HA 0.226 4.573 4.350 -0.004 0.000 0.303 65 T C -1.981 172.861 174.700 0.237 0.000 1.656 65 T CA -0.536 61.667 62.100 0.172 0.000 0.971 65 T CB 0.781 69.696 68.868 0.077 0.000 1.811 65 T HN -0.090 nan 8.240 nan 0.000 0.483 66 V N 2.328 122.445 119.914 0.338 0.000 2.384 66 V HA 0.766 4.884 4.120 -0.004 0.000 0.287 66 V C -0.598 175.648 176.094 0.254 0.000 1.020 66 V CA -0.145 62.306 62.300 0.252 0.000 0.850 66 V CB 1.128 33.083 31.823 0.220 0.000 0.987 66 V HN 0.916 nan 8.190 nan 0.000 0.436 67 Q N 4.542 124.474 119.800 0.220 0.000 2.342 67 Q HA 0.652 4.990 4.340 -0.004 0.000 0.267 67 Q C -1.736 174.391 176.000 0.211 0.000 1.038 67 Q CA -0.844 55.105 55.803 0.242 0.000 0.832 67 Q CB 2.196 31.059 28.738 0.209 0.000 1.323 67 Q HN 0.817 nan 8.270 nan 0.000 0.448 68 L N 1.958 123.296 121.223 0.192 0.000 2.362 68 L HA 0.547 4.885 4.340 -0.004 0.000 0.275 68 L C -0.980 175.948 176.870 0.097 0.000 0.998 68 L CA -0.007 54.918 54.840 0.142 0.000 0.820 68 L CB 2.227 44.372 42.059 0.143 0.000 1.270 68 L HN 0.580 nan 8.230 nan 0.000 0.415 69 S N 4.703 120.442 115.700 0.065 0.000 2.592 69 S HA 0.673 5.140 4.470 -0.004 0.000 0.271 69 S C -0.436 174.145 174.600 -0.031 0.000 1.326 69 S CA -0.348 57.869 58.200 0.029 0.000 1.024 69 S CB 0.558 63.771 63.200 0.021 0.000 0.921 69 S HN 0.547 nan 8.310 nan 0.000 0.527 70 L N 2.243 123.434 121.223 -0.054 0.000 2.401 70 L HA 0.482 4.820 4.340 -0.004 0.000 0.266 70 L C -2.562 174.238 176.870 -0.116 0.000 0.991 70 L CA -2.389 52.373 54.840 -0.130 0.000 0.818 70 L CB 1.948 43.898 42.059 -0.183 0.000 1.321 70 L HN 0.391 nan 8.230 nan 0.000 0.413 71 P HA 0.239 nan 4.420 nan 0.000 0.271 71 P C -2.544 174.689 177.300 -0.112 0.000 1.218 71 P CA -0.966 62.062 63.100 -0.119 0.000 0.780 71 P CB 0.057 31.668 31.700 -0.148 0.000 0.901 77 L N 3.115 124.108 121.223 -0.383 0.000 2.315 77 L HA 0.468 4.806 4.340 -0.004 0.000 0.283 77 L C -0.328 176.529 176.870 -0.022 0.000 1.089 77 L CA -0.295 54.310 54.840 -0.391 0.000 0.833 77 L CB 0.003 41.609 42.059 -0.756 0.000 1.170 77 L HN 0.374 nan 8.230 nan 0.000 0.442 78 H N 3.813 122.988 119.070 0.175 0.000 2.587 78 H HA 0.298 4.852 4.556 -0.004 0.000 0.325 78 H C -0.642 174.874 175.328 0.313 0.000 1.012 78 H CA -1.026 55.140 56.048 0.197 0.000 1.213 78 H CB 2.353 32.174 29.762 0.098 0.000 1.431 78 H HN 0.365 nan 8.280 nan 0.000 0.492 79 L N 3.742 125.235 121.223 0.450 0.000 2.283 79 L HA 0.408 4.746 4.340 -0.004 0.000 0.287 79 L C 0.366 177.321 176.870 0.142 0.000 1.073 79 L CA 0.188 55.188 54.840 0.266 0.000 0.822 79 L CB 0.272 42.411 42.059 0.133 0.000 1.186 79 L HN 0.752 nan 8.230 nan 0.000 0.436 80 G N 2.507 111.354 108.800 0.079 0.000 2.509 80 G HA2 0.723 4.681 3.960 -0.004 0.000 0.328 80 G HA3 0.723 4.681 3.960 -0.004 0.000 0.328 80 G C -0.264 174.638 174.900 0.004 0.000 1.194 80 G CA -0.256 44.876 45.100 0.053 0.000 0.967 80 G HN 1.190 nan 8.290 nan 0.000 0.488 85 P HA -0.057 nan 4.420 nan 0.000 0.216 85 P C -0.259 177.065 177.300 0.039 0.000 1.150 85 P CA 1.463 64.596 63.100 0.055 0.000 0.843 85 P CB 0.208 31.945 31.700 0.061 0.000 0.787 86 R N -1.401 119.140 120.500 0.069 0.000 2.939 86 R HA 0.463 4.801 4.340 -0.004 0.000 0.254 86 R C -0.208 176.014 176.300 -0.130 0.000 1.123 86 R CA -0.979 55.057 56.100 -0.106 0.000 1.020 86 R CB 1.300 31.428 30.300 -0.287 0.000 1.206 86 R HN -0.197 nan 8.270 nan 0.000 0.491 87 K N 1.656 121.920 120.400 -0.226 0.000 2.262 87 K HA 0.243 4.561 4.320 -0.004 0.000 0.282 87 K C -1.113 175.327 176.600 -0.267 0.000 1.066 87 K CA -0.064 56.133 56.287 -0.151 0.000 0.901 87 K CB 0.710 33.123 32.500 -0.146 0.000 1.089 87 K HN 0.354 nan 8.250 nan 0.000 0.476 88 Y N 0.376 120.649 120.300 -0.045 0.000 2.457 88 Y HA 0.291 4.838 4.550 -0.004 0.000 0.333 88 Y C 0.609 176.510 175.900 0.001 0.000 1.119 88 Y CA -0.552 57.528 58.100 -0.034 0.000 1.143 88 Y CB 2.140 40.599 38.460 -0.001 0.000 1.230 88 Y HN 0.382 nan 8.280 nan 0.000 0.469 89 T N 1.791 116.360 114.554 0.024 0.000 2.841 89 T HA 0.649 4.997 4.350 -0.004 0.000 0.283 89 T C -0.477 174.166 174.700 -0.096 0.000 1.000 89 T CA -0.814 61.259 62.100 -0.045 0.000 0.977 89 T CB 1.157 69.838 68.868 -0.311 0.000 0.979 89 T HN 0.778 nan 8.240 nan 0.000 0.446 90 A N 1.729 124.459 122.820 -0.150 0.000 2.462 90 A HA 0.660 4.977 4.320 -0.004 0.000 0.243 90 A C 1.084 178.551 177.584 -0.196 0.000 1.076 90 A CA 0.166 51.928 52.037 -0.458 0.000 0.773 90 A CB 0.059 18.729 19.000 -0.550 0.000 1.010 90 A HN 1.060 nan 8.150 nan 0.000 0.493 91 A N 1.774 124.530 122.820 -0.107 0.000 2.016 91 A HA 0.469 4.787 4.320 -0.004 0.000 0.202 91 A C 0.686 178.288 177.584 0.030 0.000 1.632 91 A CA 1.083 53.155 52.037 0.059 0.000 0.891 91 A CB -0.040 19.091 19.000 0.218 0.000 1.103 91 A HN 1.041 nan 8.150 nan 0.000 0.547 92 Q N -1.478 118.350 119.800 0.045 0.000 2.693 92 Q HA 0.807 5.145 4.340 -0.004 0.000 0.306 92 Q C -1.032 175.038 176.000 0.117 0.000 0.969 92 Q CA -0.812 55.047 55.803 0.094 0.000 0.757 92 Q CB 1.762 30.601 28.738 0.169 0.000 1.494 92 Q HN 0.730 nan 8.270 nan 0.000 0.459 93 L N 0.130 121.456 121.223 0.173 0.000 2.505 93 L HA 0.716 5.053 4.340 -0.004 0.000 0.259 93 L C -1.741 175.264 176.870 0.225 0.000 0.952 93 L CA -0.476 54.451 54.840 0.145 0.000 0.840 93 L CB 2.470 44.598 42.059 0.115 0.000 1.358 93 L HN 1.040 nan 8.230 nan 0.000 0.409 94 H N 2.514 121.703 119.070 0.198 0.000 2.933 94 H HA 0.684 5.239 4.556 -0.002 0.000 0.310 94 H C -1.804 173.594 175.328 0.117 0.000 1.351 94 H CA -0.989 55.150 56.048 0.152 0.000 1.137 94 H CB 1.964 31.793 29.762 0.113 0.000 1.853 94 H HN 0.675 nan 8.280 nan 0.000 0.539 95 L N 0.342 121.696 121.223 0.218 0.000 2.309 95 L HA 0.483 4.821 4.340 -0.004 0.000 0.261 95 L C -0.591 176.224 176.870 -0.092 0.000 1.021 95 L CA -0.887 54.064 54.840 0.185 0.000 0.823 95 L CB 2.283 44.616 42.059 0.456 0.000 1.366 95 L HN 0.553 nan 8.230 nan 0.000 0.423 96 H N -0.079 119.162 119.070 0.286 0.000 2.806 96 H HA 0.512 5.066 4.556 -0.005 0.000 0.367 96 H C -1.604 173.870 175.328 0.242 0.000 1.136 96 H CA -0.687 55.364 56.048 0.006 0.000 1.178 96 H CB 2.261 31.997 29.762 -0.042 0.000 1.718 96 H HN 0.686 nan 8.280 nan 0.000 0.540 97 W N 0.864 122.289 121.300 0.209 0.000 3.005 97 W HA 0.639 5.296 4.660 -0.005 0.000 0.343 97 W C -0.671 175.960 176.519 0.187 0.000 1.243 97 W CA -1.259 56.165 57.345 0.132 0.000 1.186 97 W CB 0.269 29.782 29.460 0.088 0.000 1.453 97 W HN 0.730 nan 8.180 nan 0.000 0.575 98 G N 0.214 109.240 108.800 0.377 0.000 2.568 98 G HA2 0.532 4.490 3.960 -0.004 0.000 0.293 98 G HA3 0.532 4.490 3.960 -0.004 0.000 0.293 98 G C -0.805 174.308 174.900 0.356 0.000 1.347 98 G CA -1.021 44.275 45.100 0.327 0.000 1.039 98 G HN 0.775 nan 8.290 nan 0.000 0.523 99 Q N -0.800 119.144 119.800 0.241 0.000 2.317 99 Q HA 0.398 4.736 4.340 -0.004 0.000 0.229 99 Q C 1.258 177.348 176.000 0.149 0.000 0.984 99 Q CA -0.717 55.201 55.803 0.192 0.000 0.911 99 Q CB 1.578 30.393 28.738 0.130 0.000 1.217 99 Q HN 0.502 nan 8.270 nan 0.000 0.501 100 R N 1.012 121.581 120.500 0.114 0.000 2.168 100 R HA -0.233 4.104 4.340 -0.004 0.000 0.242 100 R C 2.069 178.405 176.300 0.060 0.000 1.123 100 R CA 1.952 58.095 56.100 0.072 0.000 0.928 100 R CB -1.332 28.998 30.300 0.050 0.000 0.873 100 R HN 0.992 nan 8.270 nan 0.000 0.434 101 G N 0.393 109.227 108.800 0.056 0.000 2.601 101 G HA2 -0.117 3.840 3.960 -0.004 0.000 0.214 101 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.214 101 G C 0.779 175.705 174.900 0.043 0.000 1.132 101 G CA 0.429 45.555 45.100 0.044 0.000 0.761 101 G HN 0.210 nan 8.290 nan 0.000 0.550 102 L N -0.750 120.481 121.223 0.014 0.000 3.447 102 L HA 0.363 4.701 4.340 -0.004 0.000 0.353 102 L C -0.609 176.242 176.870 -0.031 0.000 1.338 102 L CA -0.220 54.620 54.840 0.001 0.000 0.899 102 L CB 0.598 42.653 42.059 -0.006 0.000 1.332 102 L HN 0.053 nan 8.230 nan 0.000 0.608 103 E N -0.574 119.595 120.200 -0.051 0.000 2.279 103 E HA 0.677 5.025 4.350 -0.004 0.000 0.252 103 E C 0.405 176.844 176.600 -0.268 0.000 0.894 103 E CA -0.009 56.302 56.400 -0.148 0.000 0.785 103 E CB 1.528 31.139 29.700 -0.148 0.000 1.237 103 E HN 0.191 nan 8.360 nan 0.000 0.418 104 G N 1.713 110.341 108.800 -0.286 0.000 4.000 104 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.260 104 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.260 104 G C 0.421 175.131 174.900 -0.317 0.000 1.047 104 G CA -0.196 44.686 45.100 -0.364 0.000 0.860 104 G HN 0.426 nan 8.290 nan 0.000 0.464 105 S N -0.627 114.917 115.700 -0.260 0.000 2.681 105 S HA 0.477 4.945 4.470 -0.004 0.000 0.270 105 S C 0.650 175.180 174.600 -0.116 0.000 1.209 105 S CA -0.319 57.844 58.200 -0.063 0.000 0.988 105 S CB 2.124 65.350 63.200 0.044 0.000 1.006 105 S HN 0.147 nan 8.310 nan 0.000 0.558 106 E N -0.040 120.168 120.200 0.014 0.000 2.152 106 E HA 0.079 4.427 4.350 -0.004 0.000 0.195 106 E C -0.145 176.373 176.600 -0.138 0.000 0.934 106 E CA 0.316 56.675 56.400 -0.070 0.000 0.869 106 E CB -0.154 29.469 29.700 -0.128 0.000 0.842 106 E HN 0.725 nan 8.360 nan 0.000 0.472 107 H N -0.222 118.855 119.070 0.012 0.000 2.615 107 H HA 0.214 4.768 4.556 -0.004 0.000 0.363 107 H C -0.206 175.197 175.328 0.126 0.000 1.148 107 H CA 0.450 56.476 56.048 -0.036 0.000 1.401 107 H CB 0.711 30.452 29.762 -0.035 0.000 1.461 107 H HN 0.106 nan 8.280 nan 0.000 0.588 108 H N 1.017 120.094 119.070 0.011 0.000 2.771 108 H HA 0.397 4.950 4.556 -0.004 0.000 0.367 108 H C -0.578 174.715 175.328 -0.059 0.000 1.172 108 H CA -1.047 54.981 56.048 -0.033 0.000 1.186 108 H CB 1.827 31.547 29.762 -0.070 0.000 1.790 108 H HN 0.261 nan 8.280 nan 0.000 0.556 109 I N 2.572 123.184 120.570 0.070 0.000 2.468 109 I HA 0.048 4.216 4.170 -0.004 0.000 0.284 109 I C -0.208 175.898 176.117 -0.018 0.000 1.038 109 I CA -0.740 60.552 61.300 -0.013 0.000 1.083 109 I CB 0.899 38.920 38.000 0.036 0.000 1.223 109 I HN 0.751 nan 8.210 nan 0.000 0.443 110 N N 4.084 122.757 118.700 -0.045 0.000 2.714 110 N HA -0.207 4.531 4.740 -0.004 0.000 0.253 110 N C 0.640 176.137 175.510 -0.023 0.000 1.024 110 N CA 1.112 54.141 53.050 -0.036 0.000 0.726 110 N CB -0.807 37.665 38.487 -0.026 0.000 0.908 110 N HN 0.712 nan 8.380 nan 0.000 0.542 111 S N -2.371 113.335 115.700 0.009 0.000 3.127 111 S HA -0.252 4.216 4.470 -0.004 0.000 0.281 111 S C 0.025 174.538 174.600 -0.145 0.000 1.293 111 S CA 1.532 59.745 58.200 0.022 0.000 1.156 111 S CB -0.651 62.549 63.200 -0.000 0.000 1.389 111 S HN 0.711 nan 8.310 nan 0.000 0.672 112 E N 0.604 120.701 120.200 -0.172 0.000 2.151 112 E HA 0.679 5.027 4.350 -0.004 0.000 0.275 112 E C -0.074 176.312 176.600 -0.356 0.000 0.936 112 E CA -0.026 56.219 56.400 -0.257 0.000 0.777 112 E CB 1.645 31.275 29.700 -0.116 0.000 1.108 112 E HN 0.389 nan 8.360 nan 0.000 0.401 113 A N 2.300 124.823 122.820 -0.494 0.000 2.294 113 A HA 0.669 4.987 4.320 -0.004 0.000 0.330 113 A C 0.233 177.723 177.584 -0.157 0.000 1.133 113 A CA -0.548 51.285 52.037 -0.341 0.000 0.836 113 A CB 1.016 19.761 19.000 -0.425 0.000 1.190 113 A HN 0.639 nan 8.150 nan 0.000 0.492 114 T N -2.413 112.098 114.554 -0.071 0.000 2.889 114 T HA 0.600 4.948 4.350 -0.004 0.000 0.278 114 T C 1.253 175.929 174.700 -0.040 0.000 0.995 114 T CA 0.085 62.165 62.100 -0.033 0.000 0.966 114 T CB 1.020 69.902 68.868 0.023 0.000 1.237 114 T HN 1.277 nan 8.240 nan 0.000 0.591 115 A N 0.338 123.153 122.820 -0.009 0.000 1.972 115 A HA 0.523 4.841 4.320 -0.004 0.000 0.219 115 A C 1.299 178.920 177.584 0.062 0.000 1.169 115 A CA 1.264 53.308 52.037 0.012 0.000 0.635 115 A CB -1.107 17.900 19.000 0.013 0.000 0.810 115 A HN 1.603 nan 8.150 nan 0.000 0.446 116 A N -1.979 120.892 122.820 0.085 0.000 2.564 116 A HA 0.671 4.989 4.320 -0.004 0.000 0.291 116 A C -1.002 176.691 177.584 0.180 0.000 1.102 116 A CA -0.299 51.840 52.037 0.170 0.000 0.660 116 A CB 0.754 19.889 19.000 0.225 0.000 1.283 116 A HN 0.215 nan 8.150 nan 0.000 0.430 117 E N -0.306 120.037 120.200 0.239 0.000 2.314 117 E HA 0.548 4.895 4.350 -0.004 0.000 0.272 117 E C -2.040 174.705 176.600 0.243 0.000 0.884 117 E CA -0.663 55.889 56.400 0.254 0.000 0.753 117 E CB 2.049 31.902 29.700 0.256 0.000 1.213 117 E HN 0.677 nan 8.360 nan 0.000 0.432 118 L N 3.875 125.291 121.223 0.322 0.000 2.317 118 L HA 0.457 4.795 4.340 -0.004 0.000 0.281 118 L C -1.512 175.619 176.870 0.434 0.000 1.024 118 L CA -0.203 54.830 54.840 0.322 0.000 0.810 118 L CB 1.257 43.563 42.059 0.411 0.000 1.240 118 L HN 0.636 nan 8.230 nan 0.000 0.427 119 H N 3.926 123.059 119.070 0.105 0.000 2.658 119 H HA 0.567 5.120 4.556 -0.004 0.000 0.337 119 H C -1.192 174.110 175.328 -0.043 0.000 1.009 119 H CA -1.110 54.963 56.048 0.041 0.000 1.231 119 H CB 1.978 31.714 29.762 -0.044 0.000 1.508 119 H HN 0.405 nan 8.280 nan 0.000 0.517 120 V N 5.121 125.141 119.914 0.177 0.000 2.334 120 V HA 0.136 4.254 4.120 -0.004 0.000 0.281 120 V C 0.031 176.232 176.094 0.178 0.000 1.016 120 V CA -0.758 61.653 62.300 0.185 0.000 0.832 120 V CB 1.246 33.272 31.823 0.339 0.000 0.999 120 V HN 0.450 nan 8.190 nan 0.000 0.439 121 V N 5.354 125.329 119.914 0.102 0.000 2.432 121 V HA 0.473 4.591 4.120 -0.004 0.000 0.275 121 V C -0.186 175.947 176.094 0.065 0.000 1.043 121 V CA -0.414 61.960 62.300 0.124 0.000 0.925 121 V CB 0.745 32.663 31.823 0.159 0.000 0.985 121 V HN 0.911 nan 8.190 nan 0.000 0.466 122 H N 3.244 122.332 119.070 0.029 0.000 2.797 122 H HA 0.805 5.359 4.556 -0.004 0.000 0.362 122 H C -0.811 174.672 175.328 0.258 0.000 1.183 122 H CA -0.734 55.375 56.048 0.101 0.000 1.197 122 H CB 1.760 31.552 29.762 0.052 0.000 1.835 122 H HN 0.720 nan 8.280 nan 0.000 0.567 123 Y N -1.986 118.551 120.300 0.395 0.000 2.562 123 Y HA 0.330 4.878 4.550 -0.003 0.000 0.345 123 Y C -0.784 175.254 175.900 0.229 0.000 1.045 123 Y CA -1.552 56.745 58.100 0.327 0.000 1.028 123 Y CB 1.068 39.617 38.460 0.147 0.000 1.297 123 Y HN 0.512 nan 8.280 nan 0.000 0.463 124 D N 2.328 122.873 120.400 0.240 0.000 2.482 124 D HA 0.021 4.659 4.640 -0.004 0.000 0.244 124 D C 1.194 177.575 176.300 0.135 0.000 1.242 124 D CA 0.981 54.885 54.000 -0.160 0.000 1.097 124 D CB 0.316 41.057 40.800 -0.099 0.000 1.109 124 D HN 0.735 nan 8.370 nan 0.000 0.510 125 S N 2.682 118.324 115.700 -0.098 0.000 2.383 125 S HA -0.317 4.151 4.470 -0.004 0.000 0.229 125 S C 1.778 176.350 174.600 -0.046 0.000 1.030 125 S CA 1.154 59.341 58.200 -0.022 0.000 1.002 125 S CB -0.465 62.600 63.200 -0.226 0.000 0.829 125 S HN 0.633 nan 8.310 nan 0.000 0.467 126 Q N 0.881 120.593 119.800 -0.147 0.000 2.325 126 Q HA -0.147 4.191 4.340 -0.004 0.000 0.211 126 Q C 0.822 176.702 176.000 -0.199 0.000 0.988 126 Q CA 1.699 57.403 55.803 -0.165 0.000 0.887 126 Q CB -0.161 28.463 28.738 -0.190 0.000 0.915 126 Q HN 0.684 nan 8.270 nan 0.000 0.440 127 S N -1.682 113.854 115.700 -0.274 0.000 2.787 127 S HA 0.244 4.712 4.470 -0.004 0.000 0.255 127 S C -1.166 172.831 174.600 -1.006 0.000 1.051 127 S CA -0.484 57.337 58.200 -0.633 0.000 1.124 127 S CB 0.525 63.224 63.200 -0.834 0.000 1.104 127 S HN 0.266 nan 8.310 nan 0.000 0.623 128 Y N -0.369 119.965 120.300 0.057 0.000 2.615 128 Y HA 0.475 5.023 4.550 -0.003 0.000 0.341 128 Y C 1.192 177.141 175.900 0.081 0.000 1.089 128 Y CA -1.061 57.064 58.100 0.042 0.000 1.049 128 Y CB 0.887 39.342 38.460 -0.009 0.000 1.296 128 Y HN -0.146 nan 8.280 nan 0.000 0.470 129 S N -0.084 115.711 115.700 0.158 0.000 2.327 129 S HA 0.012 4.480 4.470 -0.004 0.000 0.213 129 S C 0.476 175.059 174.600 -0.029 0.000 1.032 129 S CA 0.762 59.010 58.200 0.081 0.000 0.960 129 S CB -0.194 63.029 63.200 0.037 0.000 0.900 129 S HN 0.653 nan 8.310 nan 0.000 0.469 130 S N 0.658 116.229 115.700 -0.214 0.000 2.739 130 S HA 0.578 5.046 4.470 -0.004 0.000 0.306 130 S C 0.634 174.691 174.600 -0.906 0.000 1.115 130 S CA -0.785 57.146 58.200 -0.448 0.000 0.985 130 S CB 1.183 64.264 63.200 -0.198 0.000 1.133 130 S HN 0.148 nan 8.310 nan 0.000 0.541 131 L N 1.457 122.238 121.223 -0.737 0.000 2.093 131 L HA -0.013 4.325 4.340 -0.004 0.000 0.208 131 L C 2.477 179.183 176.870 -0.273 0.000 1.085 131 L CA 2.442 56.985 54.840 -0.495 0.000 0.755 131 L CB -0.934 41.075 42.059 -0.084 0.000 0.904 131 L HN 0.933 nan 8.230 nan 0.000 0.435 132 S N -1.761 113.822 115.700 -0.196 0.000 2.402 132 S HA -0.197 4.271 4.470 -0.004 0.000 0.229 132 S C 1.938 176.434 174.600 -0.173 0.000 1.021 132 S CA 1.055 59.184 58.200 -0.118 0.000 0.974 132 S CB -0.661 62.501 63.200 -0.063 0.000 0.800 132 S HN 0.617 nan 8.310 nan 0.000 0.484 133 E N 1.244 121.308 120.200 -0.227 0.000 2.274 133 E HA 0.045 4.393 4.350 -0.004 0.000 0.194 133 E C 1.712 178.031 176.600 -0.469 0.000 0.996 133 E CA 0.863 57.130 56.400 -0.221 0.000 0.840 133 E CB -0.123 29.520 29.700 -0.095 0.000 0.772 133 E HN 0.710 nan 8.360 nan 0.000 0.491 134 A N -0.024 122.447 122.820 -0.581 0.000 2.303 134 A HA 0.369 4.686 4.320 -0.004 0.000 0.217 134 A C 1.995 179.321 177.584 -0.430 0.000 1.205 134 A CA 0.623 52.145 52.037 -0.859 0.000 0.875 134 A CB 0.205 18.819 19.000 -0.643 0.000 0.910 134 A HN 0.226 nan 8.150 nan 0.000 0.501 135 A N -0.428 122.232 122.820 -0.266 0.000 2.178 135 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 135 A C 1.673 179.115 177.584 -0.237 0.000 1.157 135 A CA 1.366 53.328 52.037 -0.125 0.000 0.689 135 A CB -0.257 18.747 19.000 0.007 0.000 0.787 135 A HN 0.572 nan 8.150 nan 0.000 0.465 136 Q N -0.792 118.775 119.800 -0.388 0.000 2.135 136 Q HA 0.133 4.471 4.340 -0.004 0.000 0.222 136 Q C -0.723 175.114 176.000 -0.272 0.000 0.808 136 Q CA -0.172 55.343 55.803 -0.480 0.000 1.049 136 Q CB 0.734 29.080 28.738 -0.653 0.000 1.168 136 Q HN 0.273 nan 8.270 nan 0.000 0.483 137 K N 1.391 121.651 120.400 -0.233 0.000 2.164 137 K HA 0.448 4.765 4.320 -0.004 0.000 0.258 137 K C -2.666 173.908 176.600 -0.044 0.000 0.951 137 K CA -2.393 53.818 56.287 -0.128 0.000 0.844 137 K CB 1.103 33.497 32.500 -0.175 0.000 1.099 137 K HN -0.161 nan 8.250 nan 0.000 0.435 138 P HA -0.006 nan 4.420 nan 0.000 0.265 138 P C -0.267 177.073 177.300 0.067 0.000 1.193 138 P CA 0.449 63.571 63.100 0.037 0.000 0.765 138 P CB 0.442 32.167 31.700 0.042 0.000 0.823 139 Q N 1.297 121.142 119.800 0.075 0.000 2.468 139 Q HA -0.208 4.130 4.340 -0.004 0.000 0.256 139 Q C 1.430 177.545 176.000 0.192 0.000 0.984 139 Q CA 1.421 57.299 55.803 0.126 0.000 1.110 139 Q CB -2.453 26.362 28.738 0.129 0.000 1.527 139 Q HN 0.800 nan 8.270 nan 0.000 0.535 140 G N -0.389 108.479 108.800 0.114 0.000 2.421 140 G HA2 0.106 4.064 3.960 -0.004 0.000 0.217 140 G HA3 0.106 4.064 3.960 -0.004 0.000 0.217 140 G C 0.795 175.832 174.900 0.228 0.000 1.143 140 G CA 0.308 45.463 45.100 0.093 0.000 0.784 140 G HN 0.220 nan 8.290 nan 0.000 0.541 141 L N -0.216 121.113 121.223 0.176 0.000 2.322 141 L HA 0.758 5.096 4.340 -0.004 0.000 0.269 141 L C -0.409 176.424 176.870 -0.062 0.000 1.012 141 L CA -1.079 53.850 54.840 0.147 0.000 0.815 141 L CB 2.317 44.391 42.059 0.024 0.000 1.295 141 L HN 0.064 nan 8.230 nan 0.000 0.438 142 A N 1.679 124.332 122.820 -0.278 0.000 2.402 142 A HA 0.741 5.059 4.320 -0.004 0.000 0.291 142 A C -1.301 175.970 177.584 -0.522 0.000 1.051 142 A CA -0.407 51.221 52.037 -0.682 0.000 0.716 142 A CB 1.646 19.775 19.000 -1.451 0.000 1.223 142 A HN 0.327 nan 8.150 nan 0.000 0.425 143 V N 3.136 122.615 119.914 -0.725 0.000 2.604 143 V HA 0.497 4.615 4.120 -0.004 0.000 0.305 143 V C -0.360 175.399 176.094 -0.558 0.000 1.043 143 V CA -0.488 61.403 62.300 -0.682 0.000 0.888 143 V CB 1.770 32.834 31.823 -1.264 0.000 0.995 143 V HN 0.788 nan 8.190 nan 0.000 0.429 144 L N 3.664 124.734 121.223 -0.255 0.000 2.282 144 L HA 0.727 5.065 4.340 -0.004 0.000 0.288 144 L C 0.675 177.589 176.870 0.073 0.000 1.033 144 L CA -0.259 54.492 54.840 -0.147 0.000 0.807 144 L CB 1.543 43.541 42.059 -0.103 0.000 1.209 144 L HN 0.802 nan 8.230 nan 0.000 0.423 145 G N 4.183 113.092 108.800 0.182 0.000 2.384 145 G HA2 0.633 4.591 3.960 -0.004 0.000 0.316 145 G HA3 0.633 4.591 3.960 -0.004 0.000 0.316 145 G C -0.903 174.224 174.900 0.378 0.000 1.160 145 G CA -0.295 45.045 45.100 0.400 0.000 0.936 145 G HN 0.325 nan 8.290 nan 0.000 0.455 146 I N 2.457 123.273 120.570 0.410 0.000 2.362 146 I HA 0.292 4.459 4.170 -0.004 0.000 0.289 146 I C 0.231 176.548 176.117 0.334 0.000 0.994 146 I CA -0.468 61.051 61.300 0.365 0.000 1.158 146 I CB 1.731 39.926 38.000 0.325 0.000 1.315 146 I HN 0.272 nan 8.210 nan 0.000 0.451 147 L N 6.902 128.295 121.223 0.283 0.000 2.349 147 L HA 0.455 4.793 4.340 -0.004 0.000 0.275 147 L C -0.339 176.629 176.870 0.163 0.000 1.115 147 L CA -0.204 54.769 54.840 0.222 0.000 0.820 147 L CB 0.582 42.760 42.059 0.198 0.000 1.135 147 L HN 0.431 nan 8.230 nan 0.000 0.445 148 I N 2.606 123.249 120.570 0.122 0.000 2.433 148 I HA 0.339 4.507 4.170 -0.004 0.000 0.292 148 I C -0.243 175.884 176.117 0.016 0.000 1.001 148 I CA -0.459 60.867 61.300 0.043 0.000 1.119 148 I CB 1.816 39.821 38.000 0.008 0.000 1.289 148 I HN 0.631 nan 8.210 nan 0.000 0.438 149 E N 3.929 124.122 120.200 -0.012 0.000 2.281 149 E HA 0.590 4.937 4.350 -0.004 0.000 0.262 149 E C -1.055 175.522 176.600 -0.039 0.000 0.933 149 E CA -0.932 55.460 56.400 -0.014 0.000 0.809 149 E CB 2.747 32.447 29.700 -0.001 0.000 1.242 149 E HN 0.215 nan 8.360 nan 0.000 0.418 150 V N 1.215 121.111 119.914 -0.030 0.000 3.036 150 V HA 0.059 4.177 4.120 -0.004 0.000 0.308 150 V C 0.354 176.429 176.094 -0.031 0.000 1.070 150 V CA 0.096 62.374 62.300 -0.036 0.000 1.056 150 V CB 1.329 33.137 31.823 -0.026 0.000 1.084 150 V HN 0.744 nan 8.190 nan 0.000 0.471 151 E N 0.392 120.582 120.200 -0.016 0.000 2.603 151 E HA 0.194 4.542 4.350 -0.004 0.000 0.211 151 E C 0.020 176.613 176.600 -0.013 0.000 0.995 151 E CA 0.036 56.428 56.400 -0.013 0.000 0.990 151 E CB 1.114 30.808 29.700 -0.009 0.000 1.036 151 E HN 0.780 nan 8.360 nan 0.000 0.475 152 T N -1.349 113.196 114.554 -0.015 0.000 2.900 152 T HA 0.331 4.679 4.350 -0.004 0.000 0.303 152 T C -1.037 173.654 174.700 -0.016 0.000 1.142 152 T CA -0.924 61.168 62.100 -0.012 0.000 1.007 152 T CB 1.894 70.758 68.868 -0.007 0.000 1.156 152 T HN -0.103 nan 8.240 nan 0.000 0.490 153 E N 2.141 122.334 120.200 -0.013 0.000 2.344 153 E HA 0.241 4.588 4.350 -0.004 0.000 0.270 153 E C -0.223 176.377 176.600 -0.001 0.000 1.021 153 E CA -0.116 56.276 56.400 -0.013 0.000 0.887 153 E CB 0.435 30.126 29.700 -0.015 0.000 0.997 153 E HN 0.525 nan 8.360 nan 0.000 0.429 154 N N 6.508 125.213 118.700 0.008 0.000 2.462 154 N HA 0.146 4.883 4.740 -0.004 0.000 0.242 154 N C -1.979 173.578 175.510 0.078 0.000 1.010 154 N CA -2.097 50.985 53.050 0.052 0.000 0.939 154 N CB 1.178 39.701 38.487 0.060 0.000 1.127 154 N HN 0.359 nan 8.380 nan 0.000 0.509 155 P HA -0.136 nan 4.420 nan 0.000 0.219 155 P C 0.896 178.228 177.300 0.053 0.000 1.146 155 P CA 0.882 63.989 63.100 0.010 0.000 0.808 155 P CB 0.389 32.097 31.700 0.013 0.000 0.779 156 A N 0.005 122.928 122.820 0.170 0.000 1.835 156 A HA -0.201 4.116 4.320 -0.004 0.000 0.215 156 A C 2.211 179.873 177.584 0.131 0.000 1.199 156 A CA 1.402 53.574 52.037 0.225 0.000 0.615 156 A CB -2.039 17.095 19.000 0.224 0.000 0.838 156 A HN 0.069 nan 8.150 nan 0.000 0.444 157 Y N 0.783 121.110 120.300 0.044 0.000 2.465 157 Y HA -0.174 4.373 4.550 -0.004 0.000 0.289 157 Y C 2.030 177.886 175.900 -0.074 0.000 1.150 157 Y CA 1.275 59.381 58.100 0.009 0.000 1.293 157 Y CB -0.336 38.138 38.460 0.023 0.000 0.977 157 Y HN 0.348 nan 8.280 nan 0.000 0.556 158 D N -1.223 119.171 120.400 -0.011 0.000 2.219 158 D HA -0.139 4.498 4.640 -0.004 0.000 0.205 158 D C 1.617 177.764 176.300 -0.254 0.000 0.970 158 D CA 1.085 55.009 54.000 -0.127 0.000 0.851 158 D CB -0.253 40.450 40.800 -0.162 0.000 0.943 158 D HN 0.471 nan 8.370 nan 0.000 0.488 159 H N -0.255 118.572 119.070 -0.406 0.000 2.492 159 H HA -0.046 4.508 4.556 -0.004 0.000 0.296 159 H C 1.959 177.029 175.328 -0.430 0.000 1.095 159 H CA 0.876 56.544 56.048 -0.633 0.000 1.281 159 H CB 0.199 28.956 29.762 -1.675 0.000 1.374 159 H HN 0.228 nan 8.280 nan 0.000 0.545 160 I N -1.076 119.379 120.570 -0.193 0.000 2.899 160 I HA -0.094 4.073 4.170 -0.004 0.000 0.257 160 I C 1.662 177.747 176.117 -0.054 0.000 1.115 160 I CA 0.263 61.526 61.300 -0.061 0.000 1.451 160 I CB 0.074 38.071 38.000 -0.004 0.000 1.251 160 I HN 0.106 nan 8.210 nan 0.000 0.456 161 L N 0.348 121.535 121.223 -0.059 0.000 2.079 161 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 161 L C 2.517 179.334 176.870 -0.089 0.000 1.081 161 L CA 1.222 56.012 54.840 -0.083 0.000 0.752 161 L CB -0.631 41.395 42.059 -0.055 0.000 0.896 161 L HN 0.179 nan 8.230 nan 0.000 0.433 162 S N -0.361 115.306 115.700 -0.055 0.000 2.469 162 S HA -0.122 4.346 4.470 -0.004 0.000 0.238 162 S C 1.579 176.230 174.600 0.084 0.000 0.998 162 S CA 1.113 59.320 58.200 0.011 0.000 0.957 162 S CB -0.185 62.990 63.200 -0.042 0.000 0.764 162 S HN 0.378 nan 8.310 nan 0.000 0.514 163 R N 0.103 120.615 120.500 0.020 0.000 2.546 163 R HA 0.396 4.733 4.340 -0.004 0.000 0.320 163 R C 1.077 177.381 176.300 0.008 0.000 1.021 163 R CA -0.098 56.044 56.100 0.070 0.000 1.088 163 R CB 0.002 30.332 30.300 0.050 0.000 1.278 163 R HN 0.275 nan 8.270 nan 0.000 0.557 164 L N -0.109 121.012 121.223 -0.170 0.000 2.201 164 L HA -0.144 4.194 4.340 -0.004 0.000 0.212 164 L C 1.311 178.045 176.870 -0.226 0.000 1.105 164 L CA 1.288 55.988 54.840 -0.234 0.000 0.775 164 L CB -0.267 41.597 42.059 -0.324 0.000 0.913 164 L HN 0.384 nan 8.230 nan 0.000 0.440 165 H N -0.789 118.277 119.070 -0.006 0.000 2.457 165 H HA -0.106 4.447 4.556 -0.004 0.000 0.294 165 H C 1.884 177.232 175.328 0.034 0.000 1.064 165 H CA 0.835 56.887 56.048 0.007 0.000 1.330 165 H CB -0.256 29.509 29.762 0.005 0.000 1.395 165 H HN 0.367 nan 8.280 nan 0.000 0.541 166 E N 0.935 121.238 120.200 0.171 0.000 2.265 166 E HA -0.061 4.287 4.350 -0.004 0.000 0.196 166 E C 0.656 177.325 176.600 0.115 0.000 0.996 166 E CA 1.114 57.590 56.400 0.126 0.000 0.832 166 E CB 0.055 29.817 29.700 0.104 0.000 0.756 166 E HN 0.711 nan 8.360 nan 0.000 0.491 167 I N -2.185 118.443 120.570 0.097 0.000 3.083 167 I HA 0.302 4.470 4.170 -0.004 0.000 0.336 167 I C 1.363 177.525 176.117 0.075 0.000 1.497 167 I CA -0.585 60.779 61.300 0.107 0.000 0.936 167 I CB 0.479 38.547 38.000 0.113 0.000 1.671 167 I HN -0.180 nan 8.210 nan 0.000 0.535 168 R N 1.132 121.673 120.500 0.069 0.000 2.091 168 R HA -0.088 4.249 4.340 -0.004 0.000 0.238 168 R C -0.102 176.097 176.300 -0.169 0.000 1.136 168 R CA 1.577 57.641 56.100 -0.061 0.000 0.959 168 R CB -0.029 30.227 30.300 -0.072 0.000 0.856 168 R HN 0.431 nan 8.270 nan 0.000 0.437 169 Y N 0.970 121.287 120.300 0.028 0.000 2.354 169 Y HA 0.172 4.720 4.550 -0.004 0.000 0.322 169 Y C 0.404 176.306 175.900 0.003 0.000 1.253 169 Y CA -0.502 57.607 58.100 0.015 0.000 1.272 169 Y CB 0.582 39.049 38.460 0.013 0.000 1.255 169 Y HN -0.048 nan 8.280 nan 0.000 0.500 170 K N 1.260 121.733 120.400 0.122 0.000 2.494 170 K HA -0.145 4.173 4.320 -0.004 0.000 0.273 170 K C -0.041 176.576 176.600 0.029 0.000 0.970 170 K CA 0.657 56.953 56.287 0.016 0.000 0.963 170 K CB 0.110 32.588 32.500 -0.036 0.000 0.913 170 K HN 0.864 nan 8.250 nan 0.000 0.502 171 D N 0.267 120.630 120.400 -0.062 0.000 2.921 171 D HA -0.215 4.423 4.640 -0.004 0.000 0.202 171 D C -0.483 175.930 176.300 0.188 0.000 1.082 171 D CA 1.285 55.288 54.000 0.006 0.000 1.014 171 D CB -0.584 40.240 40.800 0.040 0.000 1.120 171 D HN 0.664 nan 8.370 nan 0.000 0.416 172 Q N 0.569 120.466 119.800 0.162 0.000 2.364 172 Q HA 0.305 4.642 4.340 -0.004 0.000 0.267 172 Q C 0.510 176.685 176.000 0.291 0.000 0.999 172 Q CA 0.630 56.547 55.803 0.191 0.000 0.886 172 Q CB 1.726 30.566 28.738 0.170 0.000 1.243 172 Q HN 0.212 nan 8.270 nan 0.000 0.415 173 K N 0.467 120.984 120.400 0.194 0.000 2.378 173 K HA 0.646 4.964 4.320 -0.004 0.000 0.244 173 K C -0.972 175.671 176.600 0.071 0.000 1.039 173 K CA -0.400 55.961 56.287 0.123 0.000 0.863 173 K CB 2.375 34.813 32.500 -0.105 0.000 1.326 173 K HN 0.601 nan 8.250 nan 0.000 0.460 174 T N -0.670 113.910 114.554 0.044 0.000 2.722 174 T HA 0.330 4.677 4.350 -0.004 0.000 0.314 174 T C -1.782 172.941 174.700 0.039 0.000 1.675 174 T CA -0.591 61.536 62.100 0.045 0.000 1.003 174 T CB 1.288 70.196 68.868 0.067 0.000 1.602 174 T HN 0.458 nan 8.240 nan 0.000 0.496 175 S N 0.529 116.254 115.700 0.041 0.000 2.536 175 S HA 0.841 5.309 4.470 -0.004 0.000 0.298 175 S C -0.539 174.098 174.600 0.062 0.000 1.083 175 S CA -0.482 57.744 58.200 0.044 0.000 0.995 175 S CB 1.471 64.689 63.200 0.029 0.000 1.058 175 S HN 1.100 nan 8.310 nan 0.000 0.488 176 V N 0.371 120.335 119.914 0.084 0.000 2.914 176 V HA 0.762 4.880 4.120 -0.004 0.000 0.314 176 V C -3.154 173.016 176.094 0.126 0.000 1.084 176 V CA -3.070 59.298 62.300 0.112 0.000 0.963 176 V CB 1.281 33.200 31.823 0.161 0.000 1.025 176 V HN 0.554 nan 8.190 nan 0.000 0.432 177 P HA 0.303 nan 4.420 nan 0.000 0.271 177 P C -2.546 174.873 177.300 0.198 0.000 1.220 177 P CA -0.921 62.257 63.100 0.131 0.000 0.768 177 P CB 0.023 31.798 31.700 0.124 0.000 0.848 178 P HA 0.010 nan 4.420 nan 0.000 0.266 178 P C -0.905 176.441 177.300 0.076 0.000 1.193 178 P CA 0.606 63.721 63.100 0.025 0.000 0.770 178 P CB 0.183 31.848 31.700 -0.059 0.000 0.836 179 F N -2.028 117.802 119.950 -0.200 0.000 2.686 179 F HA 0.474 4.998 4.527 -0.005 0.000 0.311 179 F C -0.332 175.282 175.800 -0.310 0.000 1.128 179 F CA -1.512 56.278 58.000 -0.350 0.000 0.946 179 F CB 0.804 39.288 39.000 -0.860 0.000 1.336 179 F HN 0.184 nan 8.300 nan 0.000 0.457 180 S N 1.395 116.991 115.700 -0.173 0.000 2.507 180 S HA 0.160 4.628 4.470 -0.004 0.000 0.299 180 S C 0.844 175.294 174.600 -0.249 0.000 1.214 180 S CA -0.316 57.765 58.200 -0.198 0.000 1.137 180 S CB 0.075 63.223 63.200 -0.086 0.000 1.009 180 S HN 0.603 nan 8.310 nan 0.000 0.512 181 V N 6.453 126.109 119.914 -0.430 0.000 2.343 181 V HA -0.127 3.991 4.120 -0.004 0.000 0.247 181 V C 2.669 178.464 176.094 -0.499 0.000 1.051 181 V CA 2.034 64.089 62.300 -0.408 0.000 1.036 181 V CB -0.775 30.843 31.823 -0.341 0.000 0.654 181 V HN 0.827 nan 8.190 nan 0.000 0.451 182 R N 1.115 121.328 120.500 -0.478 0.000 2.140 182 R HA -0.254 4.084 4.340 -0.004 0.000 0.250 182 R C 1.951 177.915 176.300 -0.559 0.000 1.150 182 R CA 2.034 57.724 56.100 -0.683 0.000 0.966 182 R CB -0.715 29.414 30.300 -0.285 0.000 0.869 182 R HN 0.460 nan 8.270 nan 0.000 0.445 183 E N -0.399 119.645 120.200 -0.260 0.000 2.463 183 E HA -0.054 4.293 4.350 -0.004 0.000 0.201 183 E C 1.219 177.821 176.600 0.003 0.000 1.045 183 E CA 0.671 57.022 56.400 -0.082 0.000 0.872 183 E CB -0.064 29.643 29.700 0.013 0.000 0.797 183 E HN 0.456 nan 8.360 nan 0.000 0.538 184 L N -0.098 121.067 121.223 -0.096 0.000 2.567 184 L HA 0.136 4.473 4.340 -0.004 0.000 0.225 184 L C -0.068 177.098 176.870 0.494 0.000 1.119 184 L CA -0.324 54.604 54.840 0.147 0.000 0.871 184 L CB 0.026 42.031 42.059 -0.090 0.000 1.036 184 L HN -0.009 nan 8.230 nan 0.000 0.459 185 F N 0.676 120.692 119.950 0.111 0.000 2.403 185 F HA 0.465 4.989 4.527 -0.004 0.000 0.326 185 F C -1.735 174.047 175.800 -0.031 0.000 1.081 185 F CA -4.138 53.865 58.000 0.005 0.000 1.041 185 F CB -0.632 38.264 39.000 -0.172 0.000 1.234 185 F HN -0.237 nan 8.300 nan 0.000 0.503 186 P HA 0.001 nan 4.420 nan 0.000 0.270 186 P C 0.262 177.559 177.300 -0.006 0.000 1.223 186 P CA -0.114 63.009 63.100 0.038 0.000 0.785 186 P CB 0.892 32.591 31.700 -0.001 0.000 0.923 187 Q N 0.911 120.712 119.800 0.002 0.000 2.124 187 Q HA -0.169 4.169 4.340 -0.004 0.000 0.202 187 Q C 0.333 176.312 176.000 -0.034 0.000 0.977 187 Q CA 1.356 57.153 55.803 -0.011 0.000 0.850 187 Q CB 0.108 28.846 28.738 -0.001 0.000 0.901 187 Q HN 0.535 nan 8.270 nan 0.000 0.429 188 Q N 0.949 120.723 119.800 -0.043 0.000 2.400 188 Q HA 0.323 4.661 4.340 -0.004 0.000 0.255 188 Q C -1.131 174.832 176.000 -0.062 0.000 1.008 188 Q CA -0.237 55.539 55.803 -0.044 0.000 0.841 188 Q CB 1.323 30.039 28.738 -0.037 0.000 1.220 188 Q HN 0.248 nan 8.270 nan 0.000 0.474 189 L N 3.729 124.921 121.223 -0.052 0.000 2.449 189 L HA 0.183 4.521 4.340 -0.004 0.000 0.255 189 L C -0.046 176.987 176.870 0.273 0.000 1.167 189 L CA -0.538 54.312 54.840 0.017 0.000 1.090 189 L CB -0.277 41.716 42.059 -0.111 0.000 1.385 189 L HN 0.527 nan 8.230 nan 0.000 0.411 190 Q N 2.836 122.530 119.800 -0.176 0.000 3.456 190 Q HA -0.146 4.192 4.340 -0.004 0.000 0.333 190 Q C -0.633 175.209 176.000 -0.264 0.000 1.468 190 Q CA 1.035 56.445 55.803 -0.656 0.000 0.845 190 Q CB -0.574 27.348 28.738 -1.361 0.000 1.207 190 Q HN 0.559 nan 8.270 nan 0.000 0.540 191 F N -0.400 119.383 119.950 -0.279 0.000 2.741 191 F HA 0.769 5.294 4.527 -0.004 0.000 0.313 191 F C -1.653 173.965 175.800 -0.304 0.000 1.153 191 F CA -1.796 56.025 58.000 -0.298 0.000 0.931 191 F CB 1.090 39.901 39.000 -0.315 0.000 1.335 191 F HN 0.150 nan 8.300 nan 0.000 0.460 192 F N 1.195 121.397 119.950 0.419 0.000 2.508 192 F HA 0.756 5.281 4.527 -0.004 0.000 0.325 192 F C 0.033 176.090 175.800 0.427 0.000 1.090 192 F CA -0.782 57.419 58.000 0.335 0.000 0.945 192 F CB 2.164 41.295 39.000 0.219 0.000 1.156 192 F HN 0.614 nan 8.300 nan 0.000 0.463 193 R N 2.201 123.068 120.500 0.612 0.000 2.807 193 R HA 0.701 5.039 4.340 -0.004 0.000 0.276 193 R C -1.911 174.738 176.300 0.582 0.000 0.979 193 R CA -0.814 55.584 56.100 0.496 0.000 0.928 193 R CB 2.406 32.946 30.300 0.400 0.000 1.191 193 R HN 0.810 nan 8.270 nan 0.000 0.471 194 Y N -0.535 119.939 120.300 0.290 0.000 2.717 194 Y HA 0.354 4.901 4.550 -0.004 0.000 0.345 194 Y C -1.991 174.061 175.900 0.253 0.000 1.187 194 Y CA -1.352 56.906 58.100 0.264 0.000 1.128 194 Y CB 0.822 39.391 38.460 0.182 0.000 1.360 194 Y HN 0.428 nan 8.280 nan 0.000 0.467 195 N N 1.260 120.086 118.700 0.209 0.000 2.472 195 N HA 0.623 5.361 4.740 -0.004 0.000 0.277 195 N C -0.154 175.466 175.510 0.183 0.000 1.081 195 N CA 0.653 53.767 53.050 0.108 0.000 0.973 195 N CB 1.765 40.344 38.487 0.153 0.000 1.105 195 N HN 1.069 nan 8.380 nan 0.000 0.470 196 G N -0.087 108.807 108.800 0.157 0.000 3.003 196 G HA2 0.579 4.537 3.960 -0.004 0.000 0.243 196 G HA3 0.579 4.537 3.960 -0.004 0.000 0.243 196 G C -0.971 174.105 174.900 0.293 0.000 1.176 196 G CA -0.272 45.021 45.100 0.320 0.000 0.812 196 G HN 0.562 nan 8.290 nan 0.000 0.584 197 S N -1.615 114.306 115.700 0.370 0.000 2.806 197 S HA 0.747 5.215 4.470 -0.004 0.000 0.306 197 S C -0.603 174.220 174.600 0.371 0.000 1.167 197 S CA -0.779 57.590 58.200 0.281 0.000 0.847 197 S CB 0.917 64.228 63.200 0.184 0.000 1.216 197 S HN 0.581 nan 8.310 nan 0.000 0.532 198 L N 1.310 122.666 121.223 0.221 0.000 2.436 198 L HA 0.371 4.709 4.340 -0.004 0.000 0.265 198 L C 1.573 178.561 176.870 0.198 0.000 1.168 198 L CA -0.176 54.791 54.840 0.212 0.000 0.815 198 L CB 0.963 43.056 42.059 0.057 0.000 1.109 198 L HN 1.075 nan 8.230 nan 0.000 0.462 199 T N -3.384 111.335 114.554 0.273 0.000 3.188 199 T HA 0.104 4.452 4.350 -0.004 0.000 0.250 199 T C 0.385 175.191 174.700 0.176 0.000 1.077 199 T CA 0.049 62.288 62.100 0.233 0.000 0.967 199 T CB -0.489 68.547 68.868 0.281 0.000 1.006 199 T HN 0.752 nan 8.240 nan 0.000 0.552 200 T N -1.575 112.908 114.554 -0.119 0.000 2.900 200 T HA 0.612 4.960 4.350 -0.004 0.000 0.303 200 T C -3.467 170.574 174.700 -1.099 0.000 1.142 200 T CA -2.165 59.486 62.100 -0.748 0.000 1.007 200 T CB 1.661 70.225 68.868 -0.507 0.000 1.156 200 T HN -0.234 nan 8.240 nan 0.000 0.490 201 P HA 0.161 nan 4.420 nan 0.000 0.266 201 P C -1.948 174.648 177.300 -1.173 0.000 1.186 201 P CA -0.864 61.170 63.100 -1.776 0.000 0.767 201 P CB -0.079 29.851 31.700 -2.951 0.000 0.820 202 P HA 0.020 nan 4.420 nan 0.000 0.237 202 P C -0.381 176.481 177.300 -0.731 0.000 1.178 202 P CA 0.394 62.920 63.100 -0.957 0.000 0.766 202 P CB -0.309 30.588 31.700 -1.338 0.000 0.876 203 c N -4.305 113.922 118.600 -0.621 0.000 4.456 203 c HA -0.178 4.390 4.570 -0.004 0.000 0.288 203 c C 0.562 174.605 174.090 -0.078 0.000 1.374 203 c CA -0.810 55.359 56.329 -0.267 0.000 1.956 203 c CB -3.512 38.901 42.510 -0.161 0.000 1.255 203 c HN 0.350 nan 8.230 nan 0.000 0.788 204 Y N 0.131 120.406 120.300 -0.042 0.000 2.881 204 Y HA -0.023 4.525 4.550 -0.003 0.000 0.335 204 Y C 1.464 177.377 175.900 0.021 0.000 1.263 204 Y CA 0.394 58.486 58.100 -0.012 0.000 1.572 204 Y CB 0.337 38.780 38.460 -0.028 0.000 1.237 204 Y HN 0.472 nan 8.280 nan 0.000 0.568 205 Q N 2.527 122.451 119.800 0.206 0.000 3.170 205 Q HA 0.023 4.361 4.340 -0.004 0.000 0.346 205 Q C 0.700 176.765 176.000 0.109 0.000 1.333 205 Q CA 0.027 55.917 55.803 0.146 0.000 0.958 205 Q CB 0.093 28.904 28.738 0.122 0.000 1.600 205 Q HN 0.709 nan 8.270 nan 0.000 0.482 206 S N -2.283 113.478 115.700 0.102 0.000 2.559 206 S HA 0.133 4.600 4.470 -0.004 0.000 0.226 206 S C 0.365 174.979 174.600 0.023 0.000 1.000 206 S CA -0.481 57.747 58.200 0.047 0.000 0.948 206 S CB 0.708 63.913 63.200 0.009 0.000 0.870 206 S HN 0.239 nan 8.310 nan 0.000 0.497 207 V N 2.350 122.265 119.914 0.002 0.000 2.539 207 V HA 0.661 4.779 4.120 -0.004 0.000 0.292 207 V C -0.739 175.243 176.094 -0.186 0.000 1.045 207 V CA -1.118 61.094 62.300 -0.148 0.000 0.945 207 V CB 1.468 33.096 31.823 -0.324 0.000 0.993 207 V HN 0.473 nan 8.190 nan 0.000 0.464 208 L N 8.168 129.218 121.223 -0.287 0.000 2.272 208 L HA 0.550 4.887 4.340 -0.004 0.000 0.284 208 L C -0.828 175.793 176.870 -0.415 0.000 1.045 208 L CA -0.268 54.418 54.840 -0.257 0.000 0.842 208 L CB 0.543 42.481 42.059 -0.201 0.000 1.224 208 L HN 0.752 nan 8.230 nan 0.000 0.430 209 W N 3.972 125.000 121.300 -0.454 0.000 2.202 209 W HA 0.548 5.205 4.660 -0.005 0.000 0.332 209 W C 0.107 176.422 176.519 -0.340 0.000 1.263 209 W CA -0.093 56.961 57.345 -0.485 0.000 1.223 209 W CB 1.410 30.378 29.460 -0.819 0.000 1.128 209 W HN 0.429 nan 8.180 nan 0.000 0.573 210 T N 2.283 116.834 114.554 -0.005 0.000 2.965 210 T HA 0.402 4.750 4.350 -0.004 0.000 0.306 210 T C -1.176 173.425 174.700 -0.165 0.000 0.991 210 T CA -0.679 61.314 62.100 -0.177 0.000 1.001 210 T CB 0.901 69.433 68.868 -0.559 0.000 0.984 210 T HN 0.057 nan 8.240 nan 0.000 0.446 211 V N 4.227 124.132 119.914 -0.015 0.000 2.378 211 V HA 0.475 4.593 4.120 -0.004 0.000 0.288 211 V C -0.358 175.775 176.094 0.065 0.000 1.016 211 V CA -0.946 61.362 62.300 0.013 0.000 0.840 211 V CB 0.728 32.572 31.823 0.034 0.000 0.994 211 V HN 0.820 nan 8.190 nan 0.000 0.431 212 F N 2.925 122.988 119.950 0.188 0.000 2.506 212 F HA 0.143 4.668 4.527 -0.004 0.000 0.351 212 F C 1.545 177.451 175.800 0.176 0.000 1.136 212 F CA 0.284 58.373 58.000 0.149 0.000 1.298 212 F CB 0.542 39.577 39.000 0.059 0.000 1.145 212 F HN 0.545 nan 8.300 nan 0.000 0.593 213 N N 0.843 119.686 118.700 0.239 0.000 2.290 213 N HA -0.056 4.682 4.740 -0.004 0.000 0.179 213 N C 0.424 176.024 175.510 0.149 0.000 1.016 213 N CA 0.693 53.837 53.050 0.157 0.000 0.871 213 N CB 0.256 38.601 38.487 -0.238 0.000 0.987 213 N HN 0.269 nan 8.380 nan 0.000 0.431 214 R N 0.932 121.493 120.500 0.103 0.000 2.582 214 R HA 0.276 4.614 4.340 -0.004 0.000 0.271 214 R C -0.241 176.131 176.300 0.120 0.000 1.078 214 R CA -0.176 55.967 56.100 0.073 0.000 1.127 214 R CB 0.533 30.843 30.300 0.017 0.000 1.038 214 R HN 0.204 nan 8.270 nan 0.000 0.500 215 R N -0.008 120.548 120.500 0.093 0.000 2.787 215 R HA 0.625 4.963 4.340 -0.004 0.000 0.271 215 R C -0.437 175.907 176.300 0.074 0.000 0.993 215 R CA -0.628 55.533 56.100 0.101 0.000 0.993 215 R CB 1.465 31.817 30.300 0.087 0.000 1.155 215 R HN 0.742 nan 8.270 nan 0.000 0.486 216 A N 1.077 123.944 122.820 0.079 0.000 2.282 216 A HA 0.567 4.885 4.320 -0.004 0.000 0.319 216 A C -0.902 176.656 177.584 -0.043 0.000 1.121 216 A CA -0.539 51.525 52.037 0.045 0.000 0.836 216 A CB 0.823 19.885 19.000 0.105 0.000 1.146 216 A HN 0.599 nan 8.150 nan 0.000 0.494 217 Q N 0.008 119.758 119.800 -0.084 0.000 2.397 217 Q HA 0.674 5.012 4.340 -0.004 0.000 0.275 217 Q C -1.106 174.791 176.000 -0.173 0.000 1.090 217 Q CA -0.501 55.237 55.803 -0.108 0.000 0.809 217 Q CB 2.623 31.332 28.738 -0.048 0.000 1.362 217 Q HN 0.787 nan 8.270 nan 0.000 0.431 218 I N -2.080 118.389 120.570 -0.167 0.000 2.865 218 I HA 0.593 4.761 4.170 -0.004 0.000 0.302 218 I C 0.022 176.087 176.117 -0.086 0.000 1.140 218 I CA -1.059 60.148 61.300 -0.156 0.000 1.021 218 I CB 2.163 40.026 38.000 -0.228 0.000 1.233 218 I HN 0.611 nan 8.210 nan 0.000 0.427 219 S N 3.696 119.360 115.700 -0.060 0.000 2.576 219 S HA 0.102 4.569 4.470 -0.004 0.000 0.272 219 S C 0.846 175.421 174.600 -0.043 0.000 1.352 219 S CA -0.342 57.833 58.200 -0.042 0.000 1.021 219 S CB 1.093 64.274 63.200 -0.031 0.000 0.887 219 S HN 0.891 nan 8.310 nan 0.000 0.542 220 M N 2.853 122.434 119.600 -0.032 0.000 2.279 220 M HA 0.086 4.564 4.480 -0.004 0.000 0.264 220 M C 1.811 178.092 176.300 -0.032 0.000 1.062 220 M CA 2.016 57.299 55.300 -0.028 0.000 1.099 220 M CB -1.244 31.344 32.600 -0.019 0.000 1.394 220 M HN 0.921 nan 8.290 nan 0.000 0.426 221 G N -0.707 108.075 108.800 -0.031 0.000 2.402 221 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.216 221 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.216 221 G C 1.419 176.293 174.900 -0.044 0.000 1.162 221 G CA 0.704 45.785 45.100 -0.031 0.000 0.777 221 G HN 0.580 nan 8.290 nan 0.000 0.539 222 Q N -0.635 119.136 119.800 -0.049 0.000 2.046 222 Q HA -0.020 4.317 4.340 -0.004 0.000 0.200 222 Q C 2.481 178.428 176.000 -0.088 0.000 0.975 222 Q CA 1.080 56.846 55.803 -0.061 0.000 0.836 222 Q CB -0.294 28.414 28.738 -0.050 0.000 0.896 222 Q HN 0.402 nan 8.270 nan 0.000 0.428 223 L N 1.381 122.557 121.223 -0.079 0.000 2.127 223 L HA -0.205 4.133 4.340 -0.004 0.000 0.211 223 L C 1.740 178.549 176.870 -0.101 0.000 1.089 223 L CA 1.828 56.617 54.840 -0.084 0.000 0.757 223 L CB -0.237 41.795 42.059 -0.046 0.000 0.899 223 L HN 0.169 nan 8.230 nan 0.000 0.434 224 E N -0.560 119.595 120.200 -0.076 0.000 2.046 224 E HA -0.257 4.090 4.350 -0.004 0.000 0.190 224 E C 2.092 178.629 176.600 -0.105 0.000 0.982 224 E CA 1.119 57.477 56.400 -0.068 0.000 0.800 224 E CB -0.162 29.514 29.700 -0.040 0.000 0.756 224 E HN 0.442 nan 8.360 nan 0.000 0.449 225 K N 0.781 121.114 120.400 -0.111 0.000 2.281 225 K HA -0.172 4.145 4.320 -0.004 0.000 0.203 225 K C 2.029 178.491 176.600 -0.231 0.000 1.046 225 K CA 0.578 56.782 56.287 -0.139 0.000 0.938 225 K CB 0.067 32.499 32.500 -0.113 0.000 0.737 225 K HN 0.014 nan 8.250 nan 0.000 0.458 226 L N 1.030 122.074 121.223 -0.299 0.000 2.102 226 L HA -0.031 4.307 4.340 -0.004 0.000 0.202 226 L C 1.298 177.772 176.870 -0.660 0.000 1.076 226 L CA 1.425 55.938 54.840 -0.544 0.000 0.761 226 L CB -0.249 41.432 42.059 -0.629 0.000 0.921 226 L HN 0.114 nan 8.230 nan 0.000 0.444 227 Q N -0.277 119.259 119.800 -0.440 0.000 2.541 227 Q HA -0.076 4.262 4.340 -0.004 0.000 0.216 227 Q C 0.394 176.364 176.000 -0.050 0.000 0.968 227 Q CA 0.831 56.525 55.803 -0.182 0.000 0.989 227 Q CB -0.350 28.388 28.738 0.000 0.000 0.991 227 Q HN 0.645 nan 8.270 nan 0.000 0.549 228 T N -1.323 113.171 114.554 -0.099 0.000 11.472 228 T HA -0.200 4.148 4.350 -0.004 0.000 0.387 228 T C 0.162 174.788 174.700 -0.123 0.000 1.670 228 T CA 1.132 63.156 62.100 -0.127 0.000 2.698 228 T CB -0.979 67.761 68.868 -0.213 0.000 2.581 228 T HN 0.336 nan 8.240 nan 0.000 0.809 229 L N 1.873 123.043 121.223 -0.087 0.000 2.312 229 L HA 0.665 5.003 4.340 -0.004 0.000 0.281 229 L C 0.508 177.349 176.870 -0.048 0.000 1.070 229 L CA -0.414 54.394 54.840 -0.053 0.000 0.805 229 L CB 1.593 43.683 42.059 0.050 0.000 1.174 229 L HN 0.253 nan 8.230 nan 0.000 0.434 230 S N 0.413 116.022 115.700 -0.151 0.000 2.651 230 S HA 0.341 4.809 4.470 -0.004 0.000 0.291 230 S C 0.736 175.290 174.600 -0.077 0.000 1.141 230 S CA -0.363 57.741 58.200 -0.161 0.000 1.027 230 S CB 1.565 64.528 63.200 -0.395 0.000 1.043 230 S HN 0.676 nan 8.310 nan 0.000 0.530 231 S N 1.055 116.729 115.700 -0.043 0.000 2.557 231 S HA 0.225 4.692 4.470 -0.004 0.000 0.223 231 S C 0.550 175.116 174.600 -0.056 0.000 0.969 231 S CA 0.001 58.171 58.200 -0.050 0.000 0.927 231 S CB -0.544 62.633 63.200 -0.039 0.000 0.806 231 S HN 0.900 nan 8.310 nan 0.000 0.489 232 T N -1.131 113.423 114.554 -0.000 0.000 2.942 232 T HA 0.578 4.926 4.350 -0.004 0.000 0.289 232 T C 0.308 175.105 174.700 0.161 0.000 1.044 232 T CA -0.636 61.496 62.100 0.052 0.000 1.023 232 T CB 1.611 70.526 68.868 0.078 0.000 1.123 232 T HN -0.084 nan 8.240 nan 0.000 0.512 233 E N 0.483 120.751 120.200 0.114 0.000 2.208 233 E HA 0.123 4.470 4.350 -0.004 0.000 0.193 233 E C 0.675 177.320 176.600 0.075 0.000 0.988 233 E CA 0.904 57.369 56.400 0.108 0.000 0.828 233 E CB 0.108 29.822 29.700 0.022 0.000 0.763 233 E HN 0.853 nan 8.360 nan 0.000 0.478 237 P HA 0.176 nan 4.420 nan 0.000 0.271 237 P C -0.264 177.098 177.300 0.102 0.000 1.220 237 P CA -0.220 62.927 63.100 0.079 0.000 0.768 237 P CB 0.496 32.224 31.700 0.047 0.000 0.848 238 S N 1.814 117.584 115.700 0.118 0.000 2.565 238 S HA 0.284 4.751 4.470 -0.004 0.000 0.276 238 S C -0.192 174.420 174.600 0.019 0.000 1.326 238 S CA -0.623 57.617 58.200 0.066 0.000 1.045 238 S CB 0.722 63.909 63.200 -0.023 0.000 0.918 238 S HN 0.410 nan 8.310 nan 0.000 0.505 239 E N 2.286 122.486 120.200 -0.000 0.000 2.216 239 E HA 0.329 4.677 4.350 -0.004 0.000 0.260 239 E C -2.818 173.783 176.600 0.002 0.000 0.880 239 E CA -2.399 54.005 56.400 0.006 0.000 0.765 239 E CB 1.583 31.290 29.700 0.013 0.000 1.174 239 E HN 0.426 nan 8.360 nan 0.000 0.417 240 P HA -0.153 nan 4.420 nan 0.000 0.252 240 P C -0.801 176.546 177.300 0.078 0.000 1.147 240 P CA 0.071 63.196 63.100 0.042 0.000 0.779 240 P CB 0.178 31.909 31.700 0.053 0.000 0.733 241 L N 7.448 128.738 121.223 0.112 0.000 2.385 241 L HA 0.315 4.653 4.340 -0.004 0.000 0.285 241 L C -0.202 176.848 176.870 0.299 0.000 1.125 241 L CA 0.003 54.939 54.840 0.161 0.000 0.890 241 L CB -0.668 41.499 42.059 0.179 0.000 1.251 241 L HN 0.165 nan 8.230 nan 0.000 0.445 242 V N 1.561 121.578 119.914 0.171 0.000 3.182 242 V HA 0.572 4.689 4.120 -0.004 0.000 0.308 242 V C -0.362 175.699 176.094 -0.056 0.000 1.240 242 V CA -1.029 61.378 62.300 0.179 0.000 1.063 242 V CB 1.699 33.662 31.823 0.234 0.000 1.076 242 V HN 0.455 nan 8.190 nan 0.000 0.446 243 Q N 1.663 121.423 119.800 -0.066 0.000 2.451 243 Q HA -0.178 4.159 4.340 -0.004 0.000 0.305 243 Q C 0.231 175.921 176.000 -0.517 0.000 1.345 243 Q CA 1.166 56.866 55.803 -0.173 0.000 0.854 243 Q CB -1.744 26.916 28.738 -0.129 0.000 1.162 243 Q HN 1.173 nan 8.270 nan 0.000 0.440 244 N N -0.264 118.050 118.700 -0.644 0.000 2.575 244 N HA 0.108 4.846 4.740 -0.004 0.000 0.275 244 N C -0.490 174.296 175.510 -1.207 0.000 1.202 244 N CA -0.220 52.183 53.050 -1.077 0.000 0.945 244 N CB -0.301 37.749 38.487 -0.728 0.000 1.247 244 N HN 0.385 nan 8.380 nan 0.000 0.510 245 Y N -2.009 117.718 120.300 -0.954 0.000 2.446 245 Y HA 0.590 5.139 4.550 -0.002 0.000 0.345 245 Y C 0.064 175.783 175.900 -0.303 0.000 0.984 245 Y CA -1.533 56.215 58.100 -0.587 0.000 1.058 245 Y CB 1.156 39.431 38.460 -0.308 0.000 1.220 245 Y HN -0.100 nan 8.280 nan 0.000 0.455 246 R N 2.319 122.828 120.500 0.014 0.000 2.490 246 R HA 0.589 4.927 4.340 -0.004 0.000 0.278 246 R C -0.940 175.358 176.300 -0.002 0.000 1.069 246 R CA -0.604 55.522 56.100 0.044 0.000 1.080 246 R CB 1.111 31.475 30.300 0.106 0.000 1.030 246 R HN 0.792 nan 8.270 nan 0.000 0.491 247 V N 5.259 125.125 119.914 -0.079 0.000 3.003 247 V HA 0.158 4.276 4.120 -0.004 0.000 0.305 247 V C -1.961 174.026 176.094 -0.177 0.000 1.078 247 V CA -1.533 60.719 62.300 -0.080 0.000 1.083 247 V CB 1.255 33.018 31.823 -0.099 0.000 1.039 247 V HN 0.817 nan 8.190 nan 0.000 0.481 248 P HA 0.070 nan 4.420 nan 0.000 0.265 248 P C -0.671 176.497 177.300 -0.220 0.000 1.193 248 P CA 0.170 63.069 63.100 -0.334 0.000 0.765 248 P CB 0.328 31.748 31.700 -0.468 0.000 0.823 249 Q N 3.379 123.061 119.800 -0.197 0.000 2.204 249 Q HA 0.451 4.789 4.340 -0.004 0.000 0.254 249 Q C -2.194 173.732 176.000 -0.124 0.000 0.981 249 Q CA -2.257 53.465 55.803 -0.136 0.000 0.897 249 Q CB -0.390 28.290 28.738 -0.097 0.000 1.273 249 Q HN 0.279 nan 8.270 nan 0.000 0.464 250 P HA -0.017 nan 4.420 nan 0.000 0.265 250 P C 0.437 177.692 177.300 -0.076 0.000 1.193 250 P CA -0.080 62.973 63.100 -0.078 0.000 0.765 250 P CB 0.480 32.146 31.700 -0.056 0.000 0.823 251 L N 3.369 124.538 121.223 -0.089 0.000 2.291 251 L HA 0.001 4.339 4.340 -0.004 0.000 0.214 251 L C 0.264 177.103 176.870 -0.051 0.000 1.120 251 L CA 1.039 55.823 54.840 -0.093 0.000 0.799 251 L CB -0.963 41.024 42.059 -0.119 0.000 0.925 251 L HN 0.379 nan 8.230 nan 0.000 0.446 252 N N 1.463 120.139 118.700 -0.040 0.000 2.707 252 N HA -0.299 4.439 4.740 -0.004 0.000 0.253 252 N C -0.254 175.247 175.510 -0.015 0.000 0.998 252 N CA 1.155 54.193 53.050 -0.020 0.000 0.751 252 N CB -1.507 36.978 38.487 -0.003 0.000 0.920 252 N HN 0.666 nan 8.380 nan 0.000 0.539 253 Q N -3.099 116.683 119.800 -0.030 0.000 2.453 253 Q HA -0.274 4.063 4.340 -0.004 0.000 0.294 253 Q C -0.392 175.596 176.000 -0.020 0.000 1.295 253 Q CA 1.066 56.851 55.803 -0.030 0.000 0.853 253 Q CB -1.001 27.726 28.738 -0.018 0.000 1.193 253 Q HN 0.500 nan 8.270 nan 0.000 0.461 254 R N 0.092 120.577 120.500 -0.024 0.000 2.428 254 R HA 0.424 4.762 4.340 -0.004 0.000 0.294 254 R C 0.013 176.282 176.300 -0.053 0.000 1.000 254 R CA -0.295 55.807 56.100 0.004 0.000 0.960 254 R CB 1.156 31.487 30.300 0.053 0.000 1.076 254 R HN -0.043 nan 8.270 nan 0.000 0.475 255 T N 3.274 117.790 114.554 -0.063 0.000 2.897 255 T HA 0.378 4.725 4.350 -0.004 0.000 0.294 255 T C 0.201 174.716 174.700 -0.307 0.000 1.004 255 T CA -0.139 61.815 62.100 -0.243 0.000 1.106 255 T CB 0.413 69.067 68.868 -0.357 0.000 0.949 255 T HN 0.298 nan 8.240 nan 0.000 0.520 256 I N 3.645 123.984 120.570 -0.385 0.000 2.389 256 I HA 0.400 4.568 4.170 -0.004 0.000 0.288 256 I C -0.700 175.234 176.117 -0.306 0.000 0.999 256 I CA -0.701 60.471 61.300 -0.213 0.000 1.129 256 I CB 1.029 38.931 38.000 -0.162 0.000 1.288 256 I HN 0.496 nan 8.210 nan 0.000 0.444 257 F N 4.427 124.480 119.950 0.171 0.000 2.403 257 F HA 0.774 5.298 4.527 -0.004 0.000 0.326 257 F C 0.594 176.512 175.800 0.197 0.000 1.081 257 F CA -0.572 57.512 58.000 0.140 0.000 1.041 257 F CB 1.317 40.374 39.000 0.094 0.000 1.234 257 F HN 0.389 nan 8.300 nan 0.000 0.503 258 A N 0.082 123.075 122.820 0.287 0.000 2.435 258 A HA 0.530 4.848 4.320 -0.004 0.000 0.304 258 A C 0.223 177.826 177.584 0.032 0.000 1.064 258 A CA -0.309 51.787 52.037 0.100 0.000 0.727 258 A CB 1.151 20.122 19.000 -0.049 0.000 1.284 258 A HN 0.791 nan 8.150 nan 0.000 0.415 259 S N 0.272 115.841 115.700 -0.219 0.000 2.603 259 S HA 0.296 4.764 4.470 -0.004 0.000 0.220 259 S C 0.285 175.073 174.600 0.313 0.000 0.967 259 S CA 0.623 58.685 58.200 -0.230 0.000 0.920 259 S CB -0.800 61.837 63.200 -0.939 0.000 0.773 259 S HN 1.271 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.974 119.950 0.040 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 260 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 260 F CB 0.000 38.919 39.000 -0.135 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574